4-cyano-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 654437
• 分子式: C18H16FN5O
• 平均质量: 337.3509432
• 单一同位素质量: 337.13388838
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N(Cc1c[nH]nc1c1ccc(cc1)F)C)C
• InChI: InChI=1S/C18H16FN5O/c1-23-10-12(8-20)7-16(23)18(25)24(2)11-14-9-21-22-17(14)13-3-5-15(19)6-4-13/h3-7,9-10H,11H2,1-2H3,(H,21,22)
• InChIKey: GNEPSTCVTGQMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethylpyrrole-2-carboxamide
• 别名: 4-cyano-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.555209
• LogD (pH = 7.4): 2.5553288
• Log P: 2.5553305
• 摩尔折射率: 93.465 cm^3
• 极化性: 35.152122 Å^3
• 极化表面积: 77.71 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: 0.39
• LOG S: -2.26
• 极化表面积: 77.71 Å^2
• 可自由旋转的化学键: 4