N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 731873
• 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)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H20FN5O/c1-3-4-17-16(10-20-22-17)18(25)23(2)11-13-9-21-24(12-13)15-7-5-14(19)6-8-15/h5-10,12H,3-4,11H2,1-2H3,(H,20,22)
• InChIKey: HAFCDXULZCTCLZ-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-3-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-3-propyl-1H-pyrazole-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.465547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8047092
• LogD (pH = 7.4): 2.804851
• Log P: 2.8048904
• 摩尔折射率: 95.6273 cm^3
• 极化性: 35.438393 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.57
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6