4-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}-1,4-oxazepan-6-ol

• ChemBase编号: 543397
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c12c(sc(c2)C(=O)N2CC(O)COCC2)n(nc1c1ccccc1)C
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cc2c(s1)n(nc2c1ccccc1)C
• InChI: InChI=1S/C18H19N3O3S/c1-20-18-14(16(19-20)12-5-3-2-4-6-12)9-15(25-18)17(23)21-7-8-24-11-13(22)10-21/h2-6,9,13,22H,7-8,10-11H2,1H3
• InChIKey: HIPPYMGXDFVXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carbonyl}-1,4-oxazepan-6-ol
• 别名: 4-[(1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1703942
• LogD (pH = 7.4): 2.170401
• Log P: 2.1704013
• 摩尔折射率: 105.7765 cm^3
• 极化性: 37.99141 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2