N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 663121
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(Cn2nnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H17N7O/c24-16(19-15-9-17-14-3-1-2-8-23(14)15)13-6-4-12(5-7-13)10-22-11-18-20-21-22/h4-7,9,11H,1-3,8,10H2,(H,19,24)
• InChIKey: VXWPWLSAKMWNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.049408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4923359
• LogD (pH = 7.4): 1.1295123
• Log P: 1.158203
• 摩尔折射率: 102.7225 cm^3
• 极化性: 32.690273 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.37
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4