4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 761200
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c(CN2CCN(Cc3ncccc3C)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H21N5O2/c1-12-3-2-4-17-14(12)11-21-7-5-20(6-8-21)10-13-9-18-19-15(13)16(22)23/h2-4,9H,5-8,10-11H2,1H3,(H,18,19)(H,22,23)
• InChIKey: DVESFFVNCOZZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7816513
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.527562
• LogD (pH = 7.4): -1.7607955
• Log P: -1.520715
• 摩尔折射率: 88.1971 cm^3
• 极化性: 33.316807 Å^3
• 极化表面积: 85.35 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: 2
• Log P: -1.0
• LOG S: 0.5
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5