N-(propan-2-yl)-1-[(1s,4s)-4-(2-methoxy-2-phenylacetamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 379251
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)C(c2ccccc2)OC)CC1)C(=O)NC(C)C
• Canonical SMILES: COC(c1ccccc1)C(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H29N5O3/c1-14(2)22-20(27)18-13-26(25-24-18)17-11-9-16(10-12-17)23-21(28)19(29-3)15-7-5-4-6-8-15/h4-8,13-14,16-17,19H,9-12H2,1-3H3,(H,22,27)(H,23,28)/t16-,17+,19?
• InChIKey: YWUXHFNQKPZNDU-JJTKIYQPSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-[(1s,4s)-4-(2-methoxy-2-phenylacetamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[(1s,4s)-4-(2-methoxy-2-phenylacetamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(cis-4-{[methoxy(phenyl)acetyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.842513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.140604
• LogD (pH = 7.4): 2.1405904
• Log P: 2.1406043
• 摩尔折射率: 120.6852 cm^3
• 极化性: 41.911606 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.07
• LOG S: -4.49
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5