N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 551072
• 分子式: C20H19ClN6O
• 平均质量: 394.85746
• 单一同位素质量: 394.13088694
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCn1nnnc1)Cl)c1ccccc1
• Canonical SMILES: O=C(CCn1cnnn1)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C20H19ClN6O/c1-13-17-10-16(21)9-15(11-22-18(28)7-8-27-12-23-25-26-27)20(17)24-19(13)14-5-3-2-4-6-14/h2-6,9-10,12,24H,7-8,11H2,1H3,(H,22,28)
• InChIKey: JHQLWBHDXDORBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.761921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9923687
• LogD (pH = 7.4): 2.992369
• Log P: 2.992369
• 摩尔折射率: 121.5963 cm^3
• 极化性: 43.321686 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.91
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6