N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 666212
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: n1(c2cc(C(=O)NCc3n(nc(c3)C)C)ccn2)cnnc1
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C14H15N7O/c1-10-5-12(20(2)19-10)7-16-14(22)11-3-4-15-13(6-11)21-8-17-18-9-21/h3-6,8-9H,7H2,1-2H3,(H,16,22)
• InChIKey: VDOCIIIYMRPFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.535439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57041156
• LogD (pH = 7.4): -0.5692503
• Log P: -0.56923544
• 摩尔折射率: 104.3393 cm^3
• 极化性: 29.618164 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.0
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4