4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 374035
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N2CCN(C(=O)N(C)C)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H23N5O3/c1-20(2)18(25)22-10-8-21(9-11-22)17(24)14-12-19-23(13-14)15-6-4-5-7-16(15)26-3/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: PWCWVAMBORCFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38720086
• LogD (pH = 7.4): 0.38720593
• Log P: 0.387206
• 摩尔折射率: 98.5461 cm^3
• 极化性: 37.295094 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.55
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3