1-(3-methoxybenzoyl)-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 496974
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C21H28N4O3/c1-15(2)12-17-14-19(23(3)22-17)21(27)25-10-8-24(9-11-25)20(26)16-6-5-7-18(13-16)28-4/h5-7,13-15H,8-12H2,1-4H3
• InChIKey: JVMQKBSRUNHYTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxybenzoyl)-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(3-methoxybenzoyl)-4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9530258
• LogD (pH = 7.4): 1.9531093
• Log P: 1.9531103
• 摩尔折射率: 119.5337 cm^3
• 极化性: 40.625713 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.53
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5