4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 446010
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C20H26N4O2/c1-20(2)13-23(19(25)16-12-15(21-22-16)14-8-9-14)10-11-24(20)17-6-4-5-7-18(17)26-3/h4-7,12,14H,8-11,13H2,1-3H3,(H,21,22)
• InChIKey: LTXZZELUTZPFRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• Acid pKa: 9.684669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6839557
• LogD (pH = 7.4): 2.682112
• Log P: 2.68431
• 摩尔折射率: 102.5542 cm^3
• 极化性: 38.2704 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.64
• LOG S: -3.19
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4