N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 367012
• 分子式: C23H24N6O2
• 平均质量: 416.47566
• 单一同位素质量: 416.19607404
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1nnn(c1)Cc1ccccc1C)C
• InChI: InChI=1S/C23H24N6O2/c1-17-7-4-5-8-19(17)15-28-16-22(25-26-28)23(30)27(2)13-18-12-24-29(14-18)20-9-6-10-21(11-20)31-3/h4-12,14,16H,13,15H2,1-3H3
• InChIKey: MSBBWELWQZJGRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(2-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5945563
• LogD (pH = 7.4): 3.5945873
• Log P: 3.5945876
• 摩尔折射率: 130.9095 cm^3
• 极化性: 45.08969 Å^3
• 极化表面积: 78.07 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: 7
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.57
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6