N-[2-(1H-indol-1-yl)ethyl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 476970
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C18H25N7O/c1-14(2)23(3)12-17-20-21-22-25(17)13-18(26)19-9-11-24-10-8-15-6-4-5-7-16(15)24/h4-8,10,14H,9,11-13H2,1-3H3,(H,19,26)
• InChIKey: IZRGYRTXWSENJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.349967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10453457
• LogD (pH = 7.4): 1.1061782
• Log P: 1.1595336
• 摩尔折射率: 113.4474 cm^3
• 极化性: 39.492317 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.81
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7