N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 553556
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CCCO)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: OCCCN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O2/c21-18-8-2-15(3-9-18)14-24(12-1-13-25)20(26)17-6-4-16(5-7-17)19-10-11-22-23-19/h2-11,25H,1,12-14H2,(H,22,23)
• InChIKey: DYZDCISNKQMGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-(4-fluorobenzyl)-N-(3-hydroxypropyl)-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.730897
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8453822
• LogD (pH = 7.4): 2.8455288
• Log P: 2.8455307
• 摩尔折射率: 99.3681 cm^3
• 极化性: 38.139973 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.27
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7