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

• ChemBase编号: 356482
• 分子式: C20H24ClN5O2
• 平均质量: 401.88986
• 单一同位素质量: 401.16185271
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)Cc2cc(Cl)ccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H24ClN5O2/c21-14-3-1-2-13(10-14)11-19(27)22-15-6-8-17(9-7-15)26-12-18(24-25-26)20(28)23-16-4-5-16/h1-3,10,12,15-17H,4-9,11H2,(H,22,27)(H,23,28)/t15-,17+
• InChIKey: QVEBXTBIIMEZDN-WOVMCDHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.835163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5088623
• LogD (pH = 7.4): 2.5088484
• Log P: 2.5088625
• 摩尔折射率: 117.4444 cm^3
• 极化性: 40.54641 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: 1.17
• LOG S: -6.11
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6