N-({6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 563770
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(c2c(c3ncc(CNC(=O)C)cc3)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1ccc(cc1n1nc(cc1C)C)C
• InChI: InChI=1S/C20H22N4O/c1-13-5-7-18(20(9-13)24-15(3)10-14(2)23-24)19-8-6-17(12-22-19)11-21-16(4)25/h5-10,12H,11H2,1-4H3,(H,21,25)
• InChIKey: UGBSEFNMINRDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({6-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]pyridin-3-yl}methyl)acetamide
• 别名: N-({6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.231167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6517599
• LogD (pH = 7.4): 2.6632867
• Log P: 2.6634355
• 摩尔折射率: 99.7266 cm^3
• 极化性: 39.52018 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: 2.79
• LOG S: -4.02
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4