2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiomorpholin-4-yl)acetic acid

• ChemBase编号: 544288
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: c1(C(N2CCSCC2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)N1CCSCC1
• InChI: InChI=1S/C11H17N3O2S/c1-7-9(8(2)13-12-7)10(11(15)16)14-3-5-17-6-4-14/h10H,3-6H2,1-2H3,(H,12,13)(H,15,16)
• InChIKey: GGQHJKFASPZMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiomorpholin-4-yl)acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)(thiomorpholin-4-yl)acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl)(thiomorpholin-4-yl)acetic acid

理论计算性质

JChem

• 极化性: 26.109785 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 1.1998883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.124259
• LogD (pH = 7.4): -2.1532965
• Log P: -2.124939
• 摩尔折射率: 69.2193 cm^3

Provided by Chembridge

• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -4.29