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

• ChemBase编号: 542492
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCCC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H26N6O/c1-25(14-18-9-5-10-19(13-18)27-12-6-11-22-27)21(28)20-16-26(24-23-20)15-17-7-3-2-4-8-17/h5-6,9-13,16-17H,2-4,7-8,14-15H2,1H3
• InChIKey: KEPKJNKADSTVJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6285903
• LogD (pH = 7.4): 3.6286469
• Log P: 3.6286476
• 摩尔折射率: 120.5375 cm^3
• 极化性: 41.533745 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.89
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6