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

• ChemBase编号: 676543
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: n1(c(c(c2c1cccc2)CNCCCc1nnn[nH]1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCCc1nnn[nH]1
• InChI: InChI=1S/C16H21N7O/c1-11-13(9-18-8-4-7-16-19-21-22-20-16)12-5-2-3-6-14(12)23(11)10-15(17)24/h2-3,5-6,18H,4,7-10H2,1H3,(H2,17,24)(H,19,20,21,22)
• InChIKey: OPGSZXDCJKEIBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.9028134
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5441695
• LogD (pH = 7.4): -1.4508882
• Log P: -1.4490558
• 摩尔折射率: 94.0003 cm^3
• 极化性: 35.648857 Å^3
• 极化表面积: 114.51 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: 5
• 质子供体: 3
• Log P: 0.07
• LOG S: -2.95
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 8