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

• ChemBase编号: 653869
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)Cc2ccc(cc2)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C22H31N5O3/c1-15(2)13-23-22(29)20-14-27(26-25-20)18-8-6-17(7-9-18)24-21(28)12-16-4-10-19(30-3)11-5-16/h4-5,10-11,14-15,17-18H,6-9,12-13H2,1-3H3,(H,23,29)(H,24,28)/t17-,18+
• InChIKey: OXSLHLSDAXTKLM-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5258849
• LogD (pH = 7.4): 2.525867
• Log P: 2.5258853
• 摩尔折射率: 125.6358 cm^3
• 极化性: 43.73525 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -5.53
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6