N-cyclopropyl-1-[(1s,4s)-4-[2-(2-chloro-4-fluorophenyl)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 326999
• 分子式: C20H23ClFN5O2
• 平均质量: 419.8803232
• 单一同位素质量: 419.1524309
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)Cc2c(cc(cc2)F)Cl)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H23ClFN5O2/c21-17-10-13(22)2-1-12(17)9-19(28)23-14-5-7-16(8-6-14)27-11-18(25-26-27)20(29)24-15-3-4-15/h1-2,10-11,14-16H,3-9H2,(H,23,28)(H,24,29)/t14-,16+
• InChIKey: XVYDQCGVGVRYEX-FZNQNYSPSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(1s,4s)-4-[2-(2-chloro-4-fluorophenyl)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(1s,4s)-4-[2-(2-chloro-4-fluorophenyl)acetamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-{[(2-chloro-4-fluorophenyl)acetyl]amino}cyclohexyl)-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.825684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6515641
• LogD (pH = 7.4): 2.65155
• Log P: 2.6515646
• 摩尔折射率: 117.6608 cm^3
• 极化性: 40.29671 Å^3
• 极化表面积: 88.91 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: 1.32
• LOG S: -6.17
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6