3-(4-fluorophenyl)-N-{3-[methyl(phenyl)amino]propyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 419898
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C20H21FN4O/c1-25(17-6-3-2-4-7-17)13-5-12-22-20(26)19-14-18(23-24-19)15-8-10-16(21)11-9-15/h2-4,6-11,14H,5,12-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: RDXCTZMGGOTSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-{3-[methyl(phenyl)amino]propyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-{3-[methyl(phenyl)amino]propyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-{3-[methyl(phenyl)amino]propyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.433367
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1490285
• LogD (pH = 7.4): 3.4086964
• Log P: 3.4172494
• 摩尔折射率: 101.9616 cm^3
• 极化性: 38.67235 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.08
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7