N-cyclopropyl-3-(2-fluorophenyl)-N-[(3-hydroxyphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 856593
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(O)ccc2)c(c2c(F)cccc2)n[nH]c1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1c[nH]nc1c1ccccc1F)C1CC1
• InChI: InChI=1S/C20H18FN3O2/c21-18-7-2-1-6-16(18)19-17(11-22-23-19)20(26)24(14-8-9-14)12-13-4-3-5-15(25)10-13/h1-7,10-11,14,25H,8-9,12H2,(H,22,23)
• InChIKey: BRPRHZJTJQXODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(2-fluorophenyl)-N-[(3-hydroxyphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-3-(2-fluorophenyl)-N-[(3-hydroxyphenyl)methyl]-1H-pyrazole-4-carboxamide
• 别名: N-cyclopropyl-3-(2-fluorophenyl)-N-(3-hydroxybenzyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.129077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.637561
• LogD (pH = 7.4): 3.6296592
• Log P: 3.6376722
• 摩尔折射率: 97.4025 cm^3
• 极化性: 37.41428 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.29
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5