1-cyclohexanecarbonyl-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 582571
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCc2n(cnn2)C2CCCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C21H33N5O2/c27-20(18-12-7-13-25(18)21(28)16-8-3-1-4-9-16)22-14-19-24-23-15-26(19)17-10-5-2-6-11-17/h15-18H,1-14H2,(H,22,27)
• InChIKey: FQGGLMFAVOQFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.132052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7845886
• LogD (pH = 7.4): 1.7846988
• Log P: 1.784701
• 摩尔折射率: 108.5728 cm^3
• 极化性: 41.423153 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.4
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5