1-(2-cyclohexylethyl)-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 345740
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(Cc1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCC1)Cc1cc([nH]n1)c1ccccc1
• InChI: InChI=1S/C22H28N6O/c1-27(15-19-14-20(24-23-19)18-10-6-3-7-11-18)22(29)21-16-28(26-25-21)13-12-17-8-4-2-5-9-17/h3,6-7,10-11,14,16-17H,2,4-5,8-9,12-13,15H2,1H3,(H,23,24)
• InChIKey: CTPAJEWNJSEKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.514159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8622777
• LogD (pH = 7.4): 3.8622932
• Log P: 3.8623264
• 摩尔折射率: 125.0327 cm^3
• 极化性: 44.048904 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.36
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7