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

• ChemBase编号: 339120
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: c1(n(nnn1)C)SCCNCc1cn(c2c1cccc2)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCSc1nnnn1C
• InChI: InChI=1S/C16H21N7OS/c1-22-16(19-20-21-22)25-9-7-18-10-12-11-23(8-6-15(17)24)14-5-3-2-4-13(12)14/h2-5,11,18H,6-10H2,1H3,(H2,17,24)
• InChIKey: RPKQJCJKZKFXKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.568985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1316059
• LogD (pH = 7.4): -0.8548643
• Log P: 0.9960546
• 摩尔折射率: 111.8964 cm^3
• 极化性: 38.80433 Å^3
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.77
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 9