N-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 663404
• 分子式: C18H15ClFN3O2
• 平均质量: 359.7820032
• 单一同位素质量: 359.08368264
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C18H15ClFN3O2/c1-25-12-5-2-4-11(8-12)16-9-17(23-22-16)18(24)21-10-13-14(19)6-3-7-15(13)20/h2-9H,10H2,1H3,(H,21,24)(H,22,23)
• InChIKey: YJPPNJYJBAFZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.356142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6182952
• LogD (pH = 7.4): 3.6137106
• Log P: 3.6183715
• 摩尔折射率: 94.4592 cm^3
• 极化性: 36.420074 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.39
• LOG S: -3.86
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5