N-[2-(4-methyl-4H-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: 418331
• Molecular Formular: C18H23N9O
• Molecular Mass: 381.43492
• Monoisotopic Mass: 381.2025564
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCc1n(cnn1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCc1nncn1C
• InChI: InChI=1S/C18H23N9O/c1-25-13-20-21-16(25)6-8-19-18(28)12-27-17(22-23-24-27)11-26-9-7-14-4-2-3-5-15(14)10-26/h2-5,13H,6-12H2,1H3,(H,19,28)
• InChIKey: KCPNOHRNPVVUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: -0.2
• LOG S: -3.12
• Polar Surface Area: 106.65 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.788031
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.156768
• LogD (pH = 7.4): -0.8013131
• Log P: -0.79424
• Molar Refractivity: 118.8367 cm^3
• Polarizability: 38.978283 Å^3
• Polar Surface Area: 106.65 Å^2
• Rotatable Bonds: 7