N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 589539
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1)CNC(=O)C(N1CCCC1)c1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C20H28N6O/c27-20(19(25-11-4-5-12-25)16-7-6-10-21-13-16)22-14-18-24-23-15-26(18)17-8-2-1-3-9-17/h6-7,10,13,15,17,19H,1-5,8-9,11-12,14H2,(H,22,27)
• InChIKey: FOSMGASWYSIWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.787513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5526864
• LogD (pH = 7.4): 0.8072698
• Log P: 0.9511052
• 摩尔折射率: 105.5551 cm^3
• 极化性: 40.092426 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.18
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6