4-hydroxy-1-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 471736
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c12c(sc(c2)C(=O)N2CCC(C(=O)O)(CC2)O)n(nc1c1ccccc1)C
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1cc2c(s1)n(nc2c1ccccc1)C
• InChI: InChI=1S/C19H19N3O4S/c1-21-17-13(15(20-21)12-5-3-2-4-6-12)11-14(27-17)16(23)22-9-7-19(26,8-10-22)18(24)25/h2-6,11,26H,7-10H2,1H3,(H,24,25)
• InChIKey: GXFAWIKTQZYPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-{1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9154437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45228645
• LogD (pH = 7.4): -1.1622913
• Log P: 2.0434268
• 摩尔折射率: 110.5882 cm^3
• 极化性: 39.672974 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.46
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3