4-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 681393
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n1c(C2CN(C(=O)C2)Cc2ncccc2)[nH]nc1c1ccccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)c1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N5O/c24-16-10-14(11-23(16)12-15-8-4-5-9-19-15)18-20-17(21-22-18)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,20,21,22)
• InChIKey: LYLOCERSQKVHGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.5759325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1028786
• LogD (pH = 7.4): 2.093581
• Log P: 2.121036
• 摩尔折射率: 101.3016 cm^3
• 极化性: 34.905563 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -0.7
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4