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

• ChemBase编号: 778064
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(C(=O)N(Cc2c(n[nH]c2)c2ccc(cc2)F)C)c(nn(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1cn(nc1C)C)C
• InChI: InChI=1S/C17H18FN5O/c1-11-15(10-23(3)21-11)17(24)22(2)9-13-8-19-20-16(13)12-4-6-14(18)7-5-12/h4-8,10H,9H2,1-3H3,(H,19,20)
• InChIKey: PEAHTGGVRKVIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1,3-trimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1,3-trimethylpyrazole-4-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1,3-trimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0346372
• LogD (pH = 7.4): 2.0348997
• Log P: 2.0349033
• 摩尔折射率: 101.7053 cm^3
• 极化性: 34.185352 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.42
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4