1-{4-[1-methyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}pyrrolidin-2-one

• ChemBase编号: 497222
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n1c(n(nc1c1ccncc1)C)c1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)c1nc(nn1C)c1ccncc1
• InChI: InChI=1S/C18H17N5O/c1-22-18(20-17(21-22)13-8-10-19-11-9-13)14-4-6-15(7-5-14)23-12-2-3-16(23)24/h4-11H,2-3,12H2,1H3
• InChIKey: FYBCFMQXQNGCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-methyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[2-methyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]phenyl}pyrrolidin-2-one
• 别名: 1-[4-(1-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1967564
• LogD (pH = 7.4): 2.1978998
• Log P: 2.1979146
• 摩尔折射率: 123.3655 cm^3
• 极化性: 35.4951 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.44
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3