4-{5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 536766
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c1(C(=O)N2CC(C(=O)c3sccc3)CCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C20H19N3O3S/c24-15-7-5-13(6-8-15)16-11-17(22-21-16)20(26)23-9-1-3-14(12-23)19(25)18-4-2-10-27-18/h2,4-8,10-11,14,24H,1,3,9,12H2,(H,21,22)
• InChIKey: GKGRSHXTQGIUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 4-{5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: (1-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 9.135156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1209514
• LogD (pH = 7.4): 3.1132474
• Log P: 3.1210723
• 摩尔折射率: 104.1747 cm^3
• 极化性: 40.16597 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.24
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4