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

• ChemBase编号: 654233
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nnn(c1)CCNC(=O)c1c(C)cccc1)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nnn(c1)CCNC(=O)c1ccccc1C
• InChI: InChI=1S/C20H21N5O3/c1-14-6-3-4-9-17(14)19(26)21-10-11-25-13-18(23-24-25)20(27)22-15-7-5-8-16(12-15)28-2/h3-9,12-13H,10-11H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: KOWUCSNSLFEITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-1-{2-[(2-methylphenyl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-methoxyphenyl)-1-{2-[(2-methylphenyl)formamido]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(3-methoxyphenyl)-1-{2-[(2-methylbenzoyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.430599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7297516
• LogD (pH = 7.4): 2.7297142
• Log P: 2.7297525
• 摩尔折射率: 118.0484 cm^3
• 极化性: 39.29636 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.58
• LOG S: -5.0
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6