N,N-dimethyl-6-[4-(1H-pyrazol-5-yl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 356148
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: n1c(C(=O)N(C)C)cccc1c1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: CN(C(=O)c1cccc(n1)c1ccc(cc1)c1ccn[nH]1)C
• InChI: InChI=1S/C17H16N4O/c1-21(2)17(22)16-5-3-4-14(19-16)12-6-8-13(9-7-12)15-10-11-18-20-15/h3-11H,1-2H3,(H,18,20)
• InChIKey: ZBKYHOJDXUGMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[4-(1H-pyrazol-5-yl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-[4-(2H-pyrazol-3-yl)phenyl]pyridine-2-carboxamide
• 别名: N,N-dimethyl-6-[4-(1H-pyrazol-5-yl)phenyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.935902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3437407
• LogD (pH = 7.4): 2.343888
• Log P: 2.3439023
• 摩尔折射率: 85.8662 cm^3
• 极化性: 34.705704 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3