3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 714838
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: n1[nH]c(c(c1CCC(=O)N1Cc2c(scc2)CC1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C15H19N3OS/c1-10-11(2)16-17-13(10)3-4-15(19)18-7-5-14-12(9-18)6-8-20-14/h6,8H,3-5,7,9H2,1-2H3,(H,16,17)
• InChIKey: WIJKJMQMPBGGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.264059
• LogD (pH = 7.4): 2.2642949
• Log P: 2.264298
• 摩尔折射率: 81.9592 cm^3
• 极化性: 30.443886 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.48
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3