N-[1-(pyridin-4-yl)propyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 333091
• Molecular Formular: C21H25N7O
• Molecular Mass: 391.4695
• Monoisotopic Mass: 391.21205846
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N7O/c1-2-19(17-7-10-22-11-8-17)23-21(29)15-28-20(24-25-26-28)14-27-12-9-16-5-3-4-6-18(16)13-27/h3-8,10-11,19H,2,9,12-15H2,1H3,(H,23,29)
• InChIKey: YEVIIDRSWYVQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-4-yl)propyl]-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-(pyridin-4-yl)propyl]acetamide
• Synonyms: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[1-(4-pyridinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436246
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0016905
• LogD (pH = 7.4): 1.4635847
• Log P: 1.4722514
• Molar Refractivity: 123.5285 cm^3
• Polarizability: 42.178185 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.63
• LOG S: -2.99
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6