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

• ChemBase编号: 864781
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)CCc2c(OC)cccc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccccc1CCC(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C23H33N5O3/c1-16(2)14-24-23(30)20-15-28(27-26-20)19-11-9-18(10-12-19)25-22(29)13-8-17-6-4-5-7-21(17)31-3/h4-7,15-16,18-19H,8-14H2,1-3H3,(H,24,30)(H,25,29)/t18-,19+
• InChIKey: SPQZFJAQGJJYTD-KDURUIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9704535
• LogD (pH = 7.4): 2.9704356
• Log P: 2.970454
• 摩尔折射率: 130.2368 cm^3
• 极化性: 45.573242 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.81
• LOG S: -5.99
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7