1-[3-(2,2-dimethylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 722073
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSc1nc([nH]n1)C)CC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)CC(C)(C)C)CSc1n[nH]c(n1)C
• InChI: InChI=1S/C16H24N6OS/c1-10-17-15(21-18-10)24-9-14(23)22-6-5-12-11(8-22)13(20-19-12)7-16(2,3)4/h5-9H2,1-4H3,(H,19,20)(H,17,18,21)
• InChIKey: DWXRPGPQXKLZNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.61133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4505357
• LogD (pH = 7.4): 1.4261602
• Log P: 1.4514232
• 摩尔折射率: 98.3535 cm^3
• 极化性: 36.337204 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: 1.7
• LOG S: -3.19
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5