2-methyl-4-(4-methylphenyl)-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazine

• ChemBase编号: 680731
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: N1(C(=O)c2cc(n3cnnc3)ncc2)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C20H22N6O/c1-15-3-5-18(6-4-15)24-9-10-26(16(2)12-24)20(27)17-7-8-21-19(11-17)25-13-22-23-14-25/h3-8,11,13-14,16H,9-10,12H2,1-2H3
• InChIKey: HIRJHZALCXWBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-methylphenyl)-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazine
• IUPAC传统名: 2-methyl-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazine
• 别名: 2-methyl-4-(4-methylphenyl)-1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.104735
• LogD (pH = 7.4): 2.1187904
• Log P: 2.1189723
• 摩尔折射率: 117.2596 cm^3
• 极化性: 38.782345 Å^3
• 极化表面积: 67.15 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: 0.44
• LOG S: -2.22
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3