3-(4-fluorophenyl)-N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 372368
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N(Cc1c(OC)cccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)Cc1ccccc1OC
• InChI: InChI=1S/C21H22FN3O3/c1-28-20-6-3-2-5-16(20)14-25(11-4-12-26)21(27)19-13-18(23-24-19)15-7-9-17(22)10-8-15/h2-3,5-10,13,26H,4,11-12,14H2,1H3,(H,23,24)
• InChIKey: NDBXEHGLOOSKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-(3-hydroxypropyl)-N-(2-methoxybenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.39861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6077871
• LogD (pH = 7.4): 2.6036317
• Log P: 2.6078606
• 摩尔折射率: 105.7088 cm^3
• 极化性: 40.67203 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.24
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8