1-{2-[(2,3-dimethoxyphenyl)formamido]ethyl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 592354
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: c1(nnn(c1)CCNC(=O)c1c(c(OC)ccc1)OC)C(=O)NCC(C)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCCn1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C18H25N5O4/c1-12(2)10-20-18(25)14-11-23(22-21-14)9-8-19-17(24)13-6-5-7-15(26-3)16(13)27-4/h5-7,11-12H,8-10H2,1-4H3,(H,19,24)(H,20,25)
• InChIKey: ACXLGNPXCUWAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2,3-dimethoxyphenyl)formamido]ethyl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[(2,3-dimethoxyphenyl)formamido]ethyl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(2,3-dimethoxybenzoyl)amino]ethyl}-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.72325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2853942
• LogD (pH = 7.4): 1.2853763
• Log P: 1.2853945
• 摩尔折射率: 111.6562 cm^3
• 极化性: 37.69908 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 2
• Log P: 1.04
• LOG S: -4.46
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6