1-(2,6-dimethylpyridin-4-yl)-4-(3-phenyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 785615
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-15-12-18(13-16(2)23-15)25-8-10-26(11-9-25)21(27)19-14-22-24-20(19)17-6-4-3-5-7-17/h3-7,12-14H,8-11H2,1-2H3,(H,22,24)
• InChIKey: AZTQADGOASRGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(3-phenyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(3-phenyl-1H-pyrazole-4-carbonyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 10.812373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48037323
• LogD (pH = 7.4): 0.77956045
• Log P: 2.2505543
• 摩尔折射率: 106.9561 cm^3
• 极化性: 40.93055 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.29
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3