N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 489331
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(C(=O)NC(c2ccc(cc2)F)c2ccncc2)cn(nc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H19FN4O/c1-13(2)24-12-16(11-22-24)19(25)23-18(15-7-9-21-10-8-15)14-3-5-17(20)6-4-14/h3-13,18H,1-2H3,(H,23,25)
• InChIKey: ZLZMOLDFKVVPIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[(4-fluorophenyl)(4-pyridinyl)methyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.425031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5762544
• LogD (pH = 7.4): 2.680985
• Log P: 2.682548
• 摩尔折射率: 105.0588 cm^3
• 极化性: 35.206474 Å^3
• 极化表面积: 59.81 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: 2.79
• LOG S: -2.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5