5-chloro-3-methyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]-1H-indole-2-carboxamide

• ChemBase编号: 633807
• 分子式: C23H27ClN6O2
• 平均质量: 454.95248
• 单一同位素质量: 454.18840181
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)c2[nH]c3c(c2C)cc(cc3)Cl)CC1)C(=O)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H27ClN6O2/c1-14-18-12-15(24)4-9-19(18)26-21(14)22(31)25-16-5-7-17(8-6-16)30-13-20(27-28-30)23(32)29-10-2-3-11-29/h4,9,12-13,16-17,26H,2-3,5-8,10-11H2,1H3,(H,25,31)/t16-,17+
• InChIKey: SEHCLNNBFKOEBO-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexyl]-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.43818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2247903
• LogD (pH = 7.4): 3.2247903
• Log P: 3.2247906
• 摩尔折射率: 134.6247 cm^3
• 极化性: 47.271393 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -7.33
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4