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

• ChemBase编号: 611247
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)c2cc(Cl)ccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C19H22ClN5O2/c20-13-3-1-2-12(10-13)18(26)21-15-6-8-16(9-7-15)25-11-17(23-24-25)19(27)22-14-4-5-14/h1-3,10-11,14-16H,4-9H2,(H,21,26)(H,22,27)/t15-,16+
• InChIKey: WRXWXWBVBQNJJX-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.835656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5286968
• LogD (pH = 7.4): 2.528683
• Log P: 2.5286973
• 摩尔折射率: 113.393 cm^3
• 极化性: 38.510307 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -6.13
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5