1-{2-[1-(5-chloro-3-methyl-1H-indole-2-carbonyl)piperidin-2-yl]ethyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 650992
• 分子式: C23H27ClN6O2
• 平均质量: 454.95248
• 单一同位素质量: 454.18840181
• SMILES: c1(C(=O)N2C(CCn3nnc(c3)C(=O)NC3CC3)CCCC2)[nH]c2c(c1C)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C23H27ClN6O2/c1-14-18-12-15(24)5-8-19(18)26-21(14)23(32)30-10-3-2-4-17(30)9-11-29-13-20(27-28-29)22(31)25-16-6-7-16/h5,8,12-13,16-17,26H,2-4,6-7,9-11H2,1H3,(H,25,31)
• InChIKey: RNWZKHAERKMUEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(5-chloro-3-methyl-1H-indole-2-carbonyl)piperidin-2-yl]ethyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[1-(5-chloro-3-methyl-1H-indole-2-carbonyl)piperidin-2-yl]ethyl}-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{1-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-2-piperidinyl}ethyl)-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.831203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1519961
• LogD (pH = 7.4): 3.1519823
• Log P: 3.1519966
• 摩尔折射率: 134.5811 cm^3
• 极化性: 47.349697 Å^3
• 极化表面积: 95.91 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: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -7.2
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6