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

• ChemBase编号: 843748
• 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(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1c[nH]nc1c1cccc(c1)F)C1CC1
• InChI: InChI=1S/C20H18FN3O2/c21-15-5-2-4-14(10-15)19-18(11-22-23-19)20(26)24(16-7-8-16)12-13-3-1-6-17(25)9-13/h1-6,9-11,16,25H,7-8,12H2,(H,22,23)
• InChIKey: PJTACOXKNCUYMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.380892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6375928
• LogD (pH = 7.4): 3.633181
• Log P: 3.6376722
• 摩尔折射率: 97.4025 cm^3
• 极化性: 37.40836 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: 1.99
• LOG S: -2.88
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5