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

• ChemBase编号: 617186
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCc1c([nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H25N7O/c1-14-15(16-6-2-3-7-17(16)21-14)8-9-20-19(27)13-26-18(22-23-24-26)12-25-10-4-5-11-25/h2-3,6-7,21H,4-5,8-13H2,1H3,(H,20,27)
• InChIKey: APZQLGKMYYWTFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.309299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.083165996
• LogD (pH = 7.4): 0.94313794
• Log P: 0.9792468
• 摩尔折射率: 117.3526 cm^3
• 极化性: 40.52469 Å^3
• 极化表面积: 91.73 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: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.24
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7