5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 425929
• 分子式: C16H17N9O
• 平均质量: 351.36588
• 单一同位素质量: 351.15560621
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C16H17N9O/c1-9(15-21-23-24-22-15)17-16(26)13-7-11(19-20-13)8-25-10(2)18-12-5-3-4-6-14(12)25/h3-7,9H,8H2,1-2H3,(H,17,26)(H,19,20)(H,21,22,23,24)
• InChIKey: DWRAMRKGYKHIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[1-(1H-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.0424323
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2556494
• LogD (pH = 7.4): -1.014126
• Log P: -1.2569727
• 摩尔折射率: 96.7806 cm^3
• 极化性: 35.781967 Å^3
• 极化表面积: 130.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.66
• LOG S: -2.51
• 极化表面积: 130.06 Å^2
• 可自由旋转的化学键: 5