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

• ChemBase编号: 663581
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1(c2ncc(c(c2)C)c2ccc(C(N3CCCC3)C)cc2)cnnc1
• Canonical SMILES: Cc1cc(ncc1c1ccc(cc1)C(N1CCCC1)C)n1cnnc1
• InChI: InChI=1S/C20H23N5/c1-15-11-20(25-13-22-23-14-25)21-12-19(15)18-7-5-17(6-8-18)16(2)24-9-3-4-10-24/h5-8,11-14,16H,3-4,9-10H2,1-2H3
• InChIKey: JGWLMYQAELPCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 4-methyl-5-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 4-methyl-5-[4-(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): -0.398221
• LogD (pH = 7.4): 0.601682
• Log P: 3.0771596
• 摩尔折射率: 113.0591 cm^3
• 极化性: 39.561047 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: 2.09
• LOG S: -2.41
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4