1-ethyl-3-(2-methylpropyl)-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazole

• ChemBase编号: 536234
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)ccs2)CC(C)C
• InChI: InChI=1S/C17H23N3OS/c1-4-20-15(10-14(18-20)9-12(2)3)17(21)19-7-5-16-13(11-19)6-8-22-16/h6,8,10,12H,4-5,7,9,11H2,1-3H3
• InChIKey: IDVISZZECGNRHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2165656
• LogD (pH = 7.4): 3.216643
• Log P: 3.216644
• 摩尔折射率: 101.7498 cm^3
• 极化性: 33.909054 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.35
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4