4-(2-hydroxyethyl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]piperazine-1-carboxamide

• ChemBase编号: 346828
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Nc1ccnn1C(C(C)C)C
• InChI: InChI=1S/C15H27N5O2/c1-12(2)13(3)20-14(4-5-16-20)17-15(22)19-8-6-18(7-9-19)10-11-21/h4-5,12-13,21H,6-11H2,1-3H3,(H,17,22)
• InChIKey: YYVNMJGLWTZQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxyethyl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]piperazine-1-carboxamide
• IUPAC传统名: 4-(2-hydroxyethyl)-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]piperazine-1-carboxamide
• 别名: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-4-(2-hydroxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.20544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69927216
• LogD (pH = 7.4): 0.5535991
• Log P: 0.6598096
• 摩尔折射率: 98.0532 cm^3
• 极化性: 32.92837 Å^3
• 极化表面积: 73.63 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: 2
• Log P: 0.91
• LOG S: -2.23
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5