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

• ChemBase编号: 772743
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccc(cc2)F)C)cn(nc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C18H20FN5O/c1-13(2)23-12-15(9-21-23)18(25)22(3)10-14-8-20-24(11-14)17-6-4-16(19)5-7-17/h4-9,11-13H,10H2,1-3H3
• InChIKey: VGJLUPCUORCIFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-1-isopropyl-N-methylpyrazole-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-isopropyl-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4254315
• LogD (pH = 7.4): 2.4254744
• Log P: 2.425475
• 摩尔折射率: 106.1913 cm^3
• 极化性: 35.437744 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.41
• LOG S: -2.89
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5