2-(5-acetylthiophen-3-yl)-1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 762091
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1cc(sc1)C(=O)C)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H21N3O2S/c1-10(2)17-13-8-20(5-4-14(13)18-19-17)16(22)7-12-6-15(11(3)21)23-9-12/h6,9-10H,4-5,7-8H2,1-3H3,(H,18,19)
• InChIKey: KATPURLYTWCAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 1-{4-[2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.291184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8561835
• LogD (pH = 7.4): 1.856664
• Log P: 1.8566701
• 摩尔折射率: 91.6643 cm^3
• 极化性: 34.284992 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.28
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4