1-(2-methylpropyl)-4-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 855027
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(c(nc(n1)C(C)C)C1CN(C(=O)C1)CC(C)C)c1ncccc1
• Canonical SMILES: CC(CN1CC(CC1=O)c1nc(nn1c1ccccn1)C(C)C)C
• InChI: InChI=1S/C18H25N5O/c1-12(2)10-22-11-14(9-16(22)24)18-20-17(13(3)4)21-23(18)15-7-5-6-8-19-15/h5-8,12-14H,9-11H2,1-4H3
• InChIKey: NGYPMWVCTUFKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 4-[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 1-isobutyl-4-(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1157656
• LogD (pH = 7.4): 3.1158073
• Log P: 3.115808
• 摩尔折射率: 94.3579 cm^3
• 极化性: 35.614384 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.85
• LOG S: -3.17
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5