4-(2-cyanophenyl)-N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)piperazine-1-carboxamide

• ChemBase编号: 622284
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N1CCN(CC1)c1ccccc1C#N)C
• InChI: InChI=1S/C20H26N6O/c1-4-9-26-16(3)19(15(2)23-26)22-20(27)25-12-10-24(11-13-25)18-8-6-5-7-17(18)14-21/h5-8H,4,9-13H2,1-3H3,(H,22,27)
• InChIKey: NPUOMJLQUSXZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyanophenyl)-N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2-cyanophenyl)-N-(3,5-dimethyl-1-propylpyrazol-4-yl)piperazine-1-carboxamide
• 别名: 4-(2-cyanophenyl)-N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.30063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.556533
• LogD (pH = 7.4): 2.5571601
• Log P: 2.5572207
• 摩尔折射率: 119.5785 cm^3
• 极化性: 39.48852 Å^3
• 极化表面积: 77.19 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: 2.12
• LOG S: -3.95
• 极化表面积: 77.19 Å^2
• 可自由旋转的化学键: 4