2-methyl-N-{2-[4-(1H-pyrazol-5-yl)phenyl]pyridin-3-yl}propanamide

• ChemBase编号: 484864
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: N(C(=O)C(C)C)c1c(nccc1)c1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C(C)C)Nc1cccnc1c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C18H18N4O/c1-12(2)18(23)21-16-4-3-10-19-17(16)14-7-5-13(6-8-14)15-9-11-20-22-15/h3-12H,1-2H3,(H,20,22)(H,21,23)
• InChIKey: JOUSHZKUQOGKFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[4-(1H-pyrazol-5-yl)phenyl]pyridin-3-yl}propanamide
• IUPAC传统名: 2-methyl-N-{2-[4-(2H-pyrazol-3-yl)phenyl]pyridin-3-yl}propanamide
• 别名: 2-methyl-N-{2-[4-(1H-pyrazol-5-yl)phenyl]pyridin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 11.766706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.129371
• LogD (pH = 7.4): 3.1411216
• Log P: 3.141292
• 摩尔折射率: 91.4308 cm^3
• 极化性: 36.763783 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.6
• LOG S: -3.65
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4