4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 692533
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C1(CN(C(=O)CCCn2nc(cc2C)C)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C15H24N4O3/c1-11-9-12(2)19(16-11)6-4-5-14(20)18-8-7-17(3)13(10-18)15(21)22/h9,13H,4-8,10H2,1-3H3,(H,21,22)
• InChIKey: MMDOLUJHMQKVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3619035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.771643
• LogD (pH = 7.4): -2.9332447
• Log P: -2.7763538
• 摩尔折射率: 93.7372 cm^3
• 极化性: 31.64464 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -4.13
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5