N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 780973
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1(c2cc(C(=O)NCc3c(N4CCN(CC4)C)nccc3)ccn2)cnnc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C19H22N8O/c1-25-7-9-26(10-8-25)18-16(3-2-5-21-18)12-22-19(28)15-4-6-20-17(11-15)27-13-23-24-14-27/h2-6,11,13-14H,7-10,12H2,1H3,(H,22,28)
• InChIKey: ILZZCEJHMMEQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.474117
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7123039
• LogD (pH = 7.4): -0.0256751
• Log P: 0.28348178
• 摩尔折射率: 119.6022 cm^3
• 极化性: 39.49979 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.81
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5