1-(2-methoxyphenyl)-N-{2-[methyl(phenyl)amino]propyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 481988
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(ncc(c1)C(=O)NCC(N(c1ccccc1)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCC(N(c1ccccc1)C)C
• InChI: InChI=1S/C21H24N4O2/c1-16(24(2)18-9-5-4-6-10-18)13-22-21(26)17-14-23-25(15-17)19-11-7-8-12-20(19)27-3/h4-12,14-16H,13H2,1-3H3,(H,22,26)
• InChIKey: LQWZMPOUZAIRLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.290036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2584002
• LogD (pH = 7.4): 3.301471
• Log P: 3.3020492
• 摩尔折射率: 107.7944 cm^3
• 极化性: 40.868237 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.99
• LOG S: -5.26
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7