5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 665208
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: N1(C(=O)c2cnc(n3cnnc3)cc2)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H19N5O/c1-14-5-2-3-6-16(14)17-7-4-10-24(17)19(25)15-8-9-18(20-11-15)23-12-21-22-13-23/h2-3,5-6,8-9,11-13,17H,4,7,10H2,1H3
• InChIKey: VLCASRYVOILMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-2-(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): 2.1537883
• LogD (pH = 7.4): 2.15419
• Log P: 2.1541953
• 摩尔折射率: 108.116 cm^3
• 极化性: 35.794632 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: 0.84
• LOG S: -2.35
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3