N-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyridin-3-yl}-2-methylpropanamide

• ChemBase编号: 502411
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(nc(cc1C)C)c1cc(c2c(NC(=O)C(C)C)cccn2)ccc1
• Canonical SMILES: O=C(C(C)C)Nc1cccnc1c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H22N4O/c1-13(2)20(25)22-18-9-6-10-21-19(18)16-7-5-8-17(12-16)24-15(4)11-14(3)23-24/h5-13H,1-4H3,(H,22,25)
• InChIKey: PJTVXFLOTIQENU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyridin-3-yl}-2-methylpropanamide
• IUPAC传统名: N-{2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]pyridin-3-yl}-2-methylpropanamide
• 别名: N-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyridin-3-yl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.314004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6740808
• LogD (pH = 7.4): 3.6864665
• Log P: 3.6866317
• 摩尔折射率: 100.8326 cm^3
• 极化性: 39.592987 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.24
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4