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

• ChemBase编号: 838388
• 分子式: C12H19N3O4S
• 平均质量: 301.36196
• 单一同位素质量: 301.1096271
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C12H19N3O4S/c1-20(18,19)8-9-3-2-4-15(6-9)7-10-5-13-14-11(10)12(16)17/h5,9H,2-4,6-8H2,1H3,(H,13,14)(H,16,17)
• InChIKey: AXFQUDVDTTVHAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8151042
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2376227
• LogD (pH = 7.4): -3.787983
• Log P: -3.2217815
• 摩尔折射率: 75.8045 cm^3
• 极化性: 29.287697 Å^3
• 极化表面积: 103.36 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: -1.28
• LOG S: -0.3
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 5