N-(propan-2-yl)-4-({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amino)pyridine-2-carboxamide

• ChemBase编号: 439320
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1n[nH]c(n1)c1cc(CNc2cc(C(=O)NC(C)C)ncc2)ccc1
• Canonical SMILES: CC(NC(=O)c1nccc(c1)NCc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C17H19N7O/c1-11(2)20-17(25)15-9-14(6-7-18-15)19-10-12-4-3-5-13(8-12)16-21-23-24-22-16/h3-9,11H,10H2,1-2H3,(H,18,19)(H,20,25)(H,21,22,23,24)
• InChIKey: KNMJNYONGLMFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-4-({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amino)pyridine-2-carboxamide
• IUPAC传统名: N-isopropyl-4-({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amino)pyridine-2-carboxamide
• 别名: N-isopropyl-4-{[3-(1H-tetrazol-5-yl)benzyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 4.6013207
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.36052224
• LogD (pH = 7.4): -0.1317026
• Log P: 0.6632175
• 摩尔折射率: 108.8402 cm^3
• 极化性: 35.701782 Å^3
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.32
• LOG S: -3.64
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6