2-[4-(pyridin-2-yl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 825651
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(nn(c1C)C)C)C(N1CCN(c2ncccc2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)nn(c1C)C)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C17H23N5O2/c1-12-15(13(2)20(3)19-12)16(17(23)24)22-10-8-21(9-11-22)14-6-4-5-7-18-14/h4-7,16H,8-11H2,1-3H3,(H,23,24)
• InChIKey: MPOVZLXNRYVSFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyridin-2-yl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: [4-(pyridin-2-yl)piperazin-1-yl](trimethylpyrazol-4-yl)acetic acid
• 别名: (4-pyridin-2-ylpiperazin-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.113452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5434515
• LogD (pH = 7.4): -1.3003515
• Log P: -1.268542
• 摩尔折射率: 103.7804 cm^3
• 极化性: 34.62958 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -4.8
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4