3-cyclohexyl-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazole

• ChemBase编号: 862925
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C17H21N3OS/c21-17(20-8-6-15-13(11-20)7-9-22-15)14-10-18-19-16(14)12-4-2-1-3-5-12/h7,9-10,12H,1-6,8,11H2,(H,18,19)
• InChIKey: SUMQIJMFMCZYGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-cyclohexyl-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazole
• 别名: 5-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.171574
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.497427
• LogD (pH = 7.4): 3.4974632
• Log P: 3.4975376
• 摩尔折射率: 89.3334 cm^3
• 极化性: 33.264355 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.1
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2