N-{2-[(2S)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

• ChemBase编号: 486655
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: n1(nnnc1)[C@H](C(=O)N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2)C
• Canonical SMILES: C[C@@H](C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1)n1cnnn1
• InChI: InChI=1S/C19H19N7O2/c1-13(26-12-21-23-24-26)19(28)25-9-7-14-5-6-16(10-15(14)11-25)22-18(27)17-4-2-3-8-20-17/h2-6,8,10,12-13H,7,9,11H2,1H3,(H,22,27)/t13-/m0/s1
• InChIKey: BYPPDMUAZNFIAE-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2S)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
• IUPAC传统名: N-{2-[(2S)-2-(1,2,3,4-tetrazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-2-carboxamide
• 别名: N-{2-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.674991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0642889
• LogD (pH = 7.4): 1.0642909
• Log P: 1.0642931
• 摩尔折射率: 116.6555 cm^3
• 极化性: 38.268272 Å^3
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.52
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 4