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

• ChemBase编号: 346332
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1nnn(c1)CC1CCCCC1)C
• InChI: InChI=1S/C22H28N6O2/c1-26(13-18-12-23-28(15-18)19-9-6-10-20(11-19)30-2)22(29)21-16-27(25-24-21)14-17-7-4-3-5-8-17/h6,9-12,15-17H,3-5,7-8,13-14H2,1-2H3
• InChIKey: RGVPCXYHMQQXND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-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): 3.470945
• LogD (pH = 7.4): 3.470976
• Log P: 3.4709764
• 摩尔折射率: 127.0007 cm^3
• 极化性: 44.058014 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: 3.53
• LOG S: -4.72
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6