2-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}benzamide

• ChemBase编号: 566841
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1(nc(cc1C)C)Cc1cnc(c2c(C(=O)N)cccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(nc1)c1ccccc1C(=O)N
• InChI: InChI=1S/C18H18N4O/c1-12-9-13(2)22(21-12)11-14-7-8-17(20-10-14)15-5-3-4-6-16(15)18(19)23/h3-10H,11H2,1-2H3,(H2,19,23)
• InChIKey: LVGBJAYXTKOTND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.724425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1129045
• LogD (pH = 7.4): 2.1224318
• Log P: 2.122554
• 摩尔折射率: 101.0009 cm^3
• 极化性: 34.91067 Å^3
• 极化表面积: 73.8 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: 1.33
• LOG S: -2.57
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4