N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 716076
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(N(CCc1nc2c([nH]1)cccc2)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C18H24N8O/c1-24(11-8-16-19-14-6-2-3-7-15(14)20-16)18(27)13-26-17(21-22-23-26)12-25-9-4-5-10-25/h2-3,6-7H,4-5,8-13H2,1H3,(H,19,20)
• InChIKey: KWLJTDYZLNGPBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.80559
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9103283
• LogD (pH = 7.4): 0.17242332
• Log P: 0.2123757
• 摩尔折射率: 114.195 cm^3
• 极化性: 39.723267 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.29
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7