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

• ChemBase编号: 574657
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1(c2c(c3cc(C(N4CCCC4)C)ccc3)cc(cn2)C)cnnc1
• Canonical SMILES: Cc1cnc(c(c1)c1cccc(c1)C(N1CCCC1)C)n1cnnc1
• InChI: InChI=1S/C20H23N5/c1-15-10-19(20(21-12-15)25-13-22-23-14-25)18-7-5-6-17(11-18)16(2)24-8-3-4-9-24/h5-7,10-14,16H,3-4,8-9H2,1-2H3
• InChIKey: VPSVEHKCPUCDOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-methyl-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-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): -0.38498256
• LogD (pH = 7.4): 0.62131697
• Log P: 3.0771596
• 摩尔折射率: 113.0591 cm^3
• 极化性: 39.566708 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.39
• LOG S: -2.66
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4