1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 399138
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSc1nc(n[nH]1)CC)C1CCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C16H22N6OS/c1-2-13-17-16(21-19-13)24-9-14(23)22-7-6-12-11(8-22)15(20-18-12)10-4-3-5-10/h10H,2-9H2,1H3,(H,18,20)(H,17,19,21)
• InChIKey: DCQNMWXBUGGMIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 3-cyclobutyl-5-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0774126
• LogD (pH = 7.4): 2.0225034
• Log P: 2.0786111
• 摩尔折射率: 96.44 cm^3
• 极化性: 35.60842 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.9
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5