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

• ChemBase编号: 568601
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(c(CN2CCN(CC3CC3)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C13H20N4O2/c18-13(19)12-11(7-14-15-12)9-17-5-3-16(4-6-17)8-10-1-2-10/h7,10H,1-6,8-9H2,(H,14,15)(H,18,19)
• InChIKey: NBXCCSDQBCVEIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1048563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8419821
• LogD (pH = 7.4): -1.8596196
• Log P: -1.8415066
• 摩尔折射率: 73.1644 cm^3
• 极化性: 27.664474 Å^3
• 极化表面积: 72.46 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: 2
• Log P: -0.6
• LOG S: -0.62
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5