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

• ChemBase编号: 409173
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H23N7O/c1-12(2)23(3)10-16-20-21-22-24(16)11-17(25)19-9-13-5-4-6-15-14(13)7-8-18-15/h4-8,12,18H,9-11H2,1-3H3,(H,19,25)
• InChIKey: VCLJFKNCMFJSEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.145324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1963891
• LogD (pH = 7.4): 0.8052543
• Log P: 0.8586098
• 摩尔折射率: 109.0743 cm^3
• 极化性: 37.647633 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: 1.06
• LOG S: -2.19
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6