1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 633200
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C(CN(c2ncccn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1Cc1cnn(c1C1CC1)C)c1ncccn1
• InChI: InChI=1S/C17H22N6O2/c1-21-15(12-3-4-12)13(9-20-21)10-22-7-8-23(11-14(22)16(24)25)17-18-5-2-6-19-17/h2,5-6,9,12,14H,3-4,7-8,10-11H2,1H3,(H,24,25)
• InChIKey: AWOKSSWRDRNCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8778875
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1951077
• LogD (pH = 7.4): -2.1281831
• Log P: -1.1266232
• 摩尔折射率: 104.836 cm^3
• 极化性: 34.95956 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.88
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5