N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-cycloheptyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 616419
• 分子式: C21H26ClN5O
• 平均质量: 399.91704
• 单一同位素质量: 399.18258816
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NCCc1c([nH]c2c1cc(cc2)Cl)C
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)NCCc1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C21H26ClN5O/c1-14-17(18-12-15(22)8-9-19(18)24-14)10-11-23-21(28)20-13-27(26-25-20)16-6-4-2-3-5-7-16/h8-9,12-13,16,24H,2-7,10-11H2,1H3,(H,23,28)
• InChIKey: LXDLBCXUBVFBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-cycloheptyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-cycloheptyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-cycloheptyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.639738
• LogD (pH = 7.4): 4.63972
• Log P: 4.639738
• 摩尔折射率: 122.9453 cm^3
• 极化性: 43.286785 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.73
• LOG S: -7.41
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5