1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 635950
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H20F2N4O2/c1-12-11-21(14-5-3-4-6-15(14)25-2)9-10-22(12)16(24)13-7-8-23(20-13)17(18)19/h3-8,12,17H,9-11H2,1-2H3
• InChIKey: SQUAIKPTMOSBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-(2-methoxyphenyl)-2-methylpiperazine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-(2-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.008492
• LogD (pH = 7.4): 3.0088458
• Log P: 3.0088503
• 摩尔折射率: 100.9007 cm^3
• 极化性: 33.087353 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.1
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4