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

• ChemBase编号: 717849
• 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)CCc2cc(OC)ccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C22H31N5O3/c1-15(2)23-22(29)20-14-27(26-25-20)18-10-8-17(9-11-18)24-21(28)12-7-16-5-4-6-19(13-16)30-3/h4-6,13-15,17-18H,7-12H2,1-3H3,(H,23,29)(H,24,28)/t17-,18+
• InChIKey: QASCZIDKPMGKMT-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4995334
• LogD (pH = 7.4): 2.4995198
• Log P: 2.4995337
• 摩尔折射率: 125.66 cm^3
• 极化性: 43.73643 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: 1.19
• LOG S: -4.99
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6