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

• ChemBase编号: 395070
• 分子式: C20H17ClFN3O2
• 平均质量: 385.8192832
• 单一同位素质量: 385.0993327
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H17ClFN3O2/c21-15-5-3-6-16(22)14(15)11-25(12-8-9-12)20(27)18-10-17(23-24-18)13-4-1-2-7-19(13)26/h1-7,10,12,26H,8-9,11H2,(H,23,24)
• InChIKey: KQIVMSZZWRCIGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.55
• LOG S: -2.76
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 102.0848 cm^3
• 极化性: 39.30493 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.79984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1614943
• LogD (pH = 7.4): 4.144926
• Log P: 4.161718