2-(6-chloropyridin-3-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 437095
• 分子式: C18H16ClFN4O
• 平均质量: 358.7972432
• 单一同位素质量: 358.09966705
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)Cc1cnc(Cl)cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C18H16ClFN4O/c1-24(17(25)8-12-2-7-16(19)21-9-12)11-14-10-22-23-18(14)13-3-5-15(20)6-4-13/h2-7,9-10H,8,11H2,1H3,(H,22,23)
• InChIKey: NZOXAKIVKORPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloropyridin-3-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(6-chloropyridin-3-yl)-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-(6-chloropyridin-3-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.587799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5964262
• LogD (pH = 7.4): 2.5965097
• Log P: 2.5965385
• 摩尔折射率: 96.2205 cm^3
• 极化性: 36.928642 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5