4-(6-methylpyridin-2-yl)-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 730311
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: C(=O)(N1CCN(c2nc(ccc2)C)CC1)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(n1)C)Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C20H23N7O/c1-16-4-2-7-19(23-16)25-8-10-26(11-9-25)20(28)24-18-6-3-5-17(12-18)13-27-15-21-14-22-27/h2-7,12,14-15H,8-11,13H2,1H3,(H,24,28)
• InChIKey: SWYRYLCGLLHYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methylpyridin-2-yl)-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(6-methylpyridin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperazine-1-carboxamide
• 别名: 4-(6-methylpyridin-2-yl)-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5262646
• LogD (pH = 7.4): 1.8315095
• Log P: 2.0369713
• 摩尔折射率: 121.3779 cm^3
• 极化性: 40.02769 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 0.55
• LOG S: -2.42
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4