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

• ChemBase编号: 382743
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: N1(C(=O)Cc2[nH]c(nn2)c2ccccc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c25-18(24-12-6-10-16(24)15-9-4-5-11-20-15)13-17-21-19(23-22-17)14-7-2-1-3-8-14/h1-5,7-9,11,16H,6,10,12-13H2,(H,21,22,23)
• InChIKey: FRVYVUCVBZSBDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.353085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7661403
• LogD (pH = 7.4): 1.7762095
• Log P: 1.7808235
• 摩尔折射率: 105.9508 cm^3
• 极化性: 36.75183 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: 2.13
• LOG S: -4.88
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4