3-(3-fluorophenyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 667658
• 分子式: C23H19FN4O
• 平均质量: 386.4215632
• 单一同位素质量: 386.15428947
• SMILES: c1(C(=O)NC(c2ccc(cc2)C)c2ccncc2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C23H19FN4O/c1-15-5-7-16(8-6-15)21(17-9-11-25-12-10-17)27-23(29)20-14-26-28-22(20)18-3-2-4-19(24)13-18/h2-14,21H,1H3,(H,26,28)(H,27,29)
• InChIKey: FQOKGXNZBLIEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-[(4-methylphenyl)(4-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.623774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.225656
• LogD (pH = 7.4): 4.327865
• Log P: 4.331986
• 摩尔折射率: 110.4808 cm^3
• 极化性: 42.463856 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 4.1
• LOG S: -4.22
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5