2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 793081
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: N1(C(=O)c2nc(n3cnnc3)ccc2)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C19H19N5O/c1-14-6-2-3-7-15(14)17-9-5-11-24(17)19(25)16-8-4-10-18(22-16)23-12-20-21-13-23/h2-4,6-8,10,12-13,17H,5,9,11H2,1H3
• InChIKey: CEXSIDYTDFZAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-6-(1,2,4-triazol-4-yl)pyridine
• 别名: 2-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-6-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.539944
• LogD (pH = 7.4): 2.5400443
• Log P: 2.5400455
• 摩尔折射率: 107.744 cm^3
• 极化性: 35.79989 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: 1.13
• LOG S: -2.6
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3