2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)butanamide

• ChemBase编号: 689115
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1nnn[nH]1)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C15H19N7O/c1-3-11(15(23)16-9-13-18-20-21-19-13)22-12-8-6-5-7-10(12)17-14(22)4-2/h5-8,11H,3-4,9H2,1-2H3,(H,16,23)(H,18,19,20,21)
• InChIKey: GYPZHOYHBNWZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-(1H-tetrazol-5-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 4.1070414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39519903
• LogD (pH = 7.4): -0.2713175
• Log P: -0.39215875
• 摩尔折射率: 86.9544 cm^3
• 极化性: 33.323936 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 1.59
• LOG S: -2.84
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6