N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 694249
• Molecular Formular: C17H21N9O2
• Molecular Mass: 383.40774
• Monoisotopic Mass: 383.18182096
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(=O)[nH]1)C)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H21N9O2/c1-11(16-19-17(28)22-21-16)18-15(27)10-26-14(20-23-24-26)9-25-7-6-12-4-2-3-5-13(12)8-25/h2-5,11H,6-10H2,1H3,(H,18,27)(H2,19,21,22,28)
• InChIKey: JZVMYENONSQOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
• Synonyms: 2-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.383329
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.6262728
• LogD (pH = 7.4): -0.3100803
• Log P: -0.26341185
• Molar Refractivity: 113.2304 cm^3
• Polarizability: 37.76735 Å^3
• Polar Surface Area: 129.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.65
• LOG S: -2.75
• Polar Surface Area: 137.48 Å^2
• Rotatable Bonds: 6