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

• ChemBase编号: 410854
• 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(Oc2ccccc2)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(C(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C)Oc1ccccc1
• InChI: InChI=1S/C21H29N5O3/c1-14(2)22-21(28)19-13-26(25-24-19)17-11-9-16(10-12-17)23-20(27)15(3)29-18-7-5-4-6-8-18/h4-8,13-17H,9-12H2,1-3H3,(H,22,28)(H,23,27)/t15?,16-,17+
• InChIKey: UAIVLVYKRGSSEV-ALOPSCKCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.842539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.463964
• LogD (pH = 7.4): 2.4639504
• Log P: 2.4639642
• 摩尔折射率: 120.3299 cm^3
• 极化性: 41.90249 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: 2.98
• LOG S: -4.66
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6