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

• ChemBase编号: 364155
• 分子式: C24H35N5O4
• 平均质量: 457.5658
• 单一同位素质量: 457.26890463
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)CCc2cc(c(cc2)OC)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(CCC(=O)N[C@@H]2CC[C@@H](CC2)n2nnc(c2)C(=O)NCC(C)C)ccc1OC
• InChI: InChI=1S/C24H35N5O4/c1-16(2)14-25-24(31)20-15-29(28-27-20)19-9-7-18(8-10-19)26-23(30)12-6-17-5-11-21(32-3)22(13-17)33-4/h5,11,13,15-16,18-19H,6-10,12,14H2,1-4H3,(H,25,31)(H,26,30)/t18-,19+
• InChIKey: INSAUVXQPWVCNS-KDURUIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721937
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8127823
• LogD (pH = 7.4): 2.8127644
• Log P: 2.8127828
• 摩尔折射率: 136.7 cm^3
• 极化性: 48.10918 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.55
• LOG S: -5.36
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 7