N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-cyano-5-fluorobenzamide

• ChemBase编号: 838769
• 分子式: C18H12ClFN4O
• 平均质量: 354.7654832
• 单一同位素质量: 354.06836692
• SMILES: c1(n(ncc1)Cc1cc(Cl)ccc1)NC(=O)c1cc(C#N)cc(c1)F
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)Nc1ccnn1Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H12ClFN4O/c19-15-3-1-2-12(7-15)11-24-17(4-5-22-24)23-18(25)14-6-13(10-21)8-16(20)9-14/h1-9H,11H2,(H,23,25)
• InChIKey: UAAYIJPRJZUFDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-cyano-5-fluorobenzamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}-3-cyano-5-fluorobenzamide
• 别名: N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]-3-cyano-5-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.203025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.909529
• LogD (pH = 7.4): 3.9095902
• Log P: 3.9095976
• 摩尔折射率: 105.1036 cm^3
• 极化性: 34.50601 Å^3
• 极化表面积: 70.71 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: 3.44
• LOG S: -4.99
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 4