3-(hydroxymethyl)-1-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}piperidin-3-ol

• ChemBase编号: 660350
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c12c(sc(c2)C(=O)N2CC(O)(CO)CCC2)n(nc1c1ccccc1)C
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1cc2c(s1)n(nc2c1ccccc1)C
• InChI: InChI=1S/C19H21N3O3S/c1-21-18-14(16(20-21)13-6-3-2-4-7-13)10-15(26-18)17(24)22-9-5-8-19(25,11-22)12-23/h2-4,6-7,10,23,25H,5,8-9,11-12H2,1H3
• InChIKey: CTDCWIPEKPQWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-{1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carbonyl}piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[(1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0283587
• LogD (pH = 7.4): 2.0283656
• Log P: 2.028366
• 摩尔折射率: 110.4249 cm^3
• 极化性: 39.75899 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.36
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3