9-methyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]-9H-carbazole-3-carboxamide

• ChemBase编号: 674108
• 分子式: C27H30N6O2
• 平均质量: 470.5661
• 单一同位素质量: 470.24302423
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)c2cc3c(n(c4c3cccc4)C)cc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C27H30N6O2/c1-31-24-7-3-2-6-21(24)22-16-18(8-13-25(22)31)26(34)28-19-9-11-20(12-10-19)33-17-23(29-30-33)27(35)32-14-4-5-15-32/h2-3,6-8,13,16-17,19-20H,4-5,9-12,14-15H2,1H3,(H,28,34)/t19-,20+
• InChIKey: ZEQVWMMLCUTYLX-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]-9H-carbazole-3-carboxamide
• IUPAC传统名: 9-methyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexyl]carbazole-3-carboxamide
• 别名: 9-methyl-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}-9H-carbazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.1053705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.429877
• LogD (pH = 7.4): 3.4298775
• Log P: 3.4298775
• 摩尔折射率: 146.1256 cm^3
• 极化性: 52.872345 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -7.71
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4