N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 696584
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1(c(nnc1)CNC(=O)C1CN(C(=O)C1)CC(C)C)C1CCCCC1
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1nncn1C1CCCCC1)C
• InChI: InChI=1S/C18H29N5O2/c1-13(2)10-22-11-14(8-17(22)24)18(25)19-9-16-21-20-12-23(16)15-6-4-3-5-7-15/h12-15H,3-11H2,1-2H3,(H,19,25)
• InChIKey: XJFQLDNPRDZTTH-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]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-isobutyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.436396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42530793
• LogD (pH = 7.4): 0.42541808
• Log P: 0.42541984
• 摩尔折射率: 96.7251 cm^3
• 极化性: 36.63628 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.18
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6