3-[methyl({2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 674017
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN(C1CS(=O)(=O)CC1)C)C(C)C
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CC(=O)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C16H26N4O3S/c1-11(2)16-13-8-20(6-4-14(13)17-18-16)15(21)9-19(3)12-5-7-24(22,23)10-12/h11-12H,4-10H2,1-3H3,(H,17,18)
• InChIKey: GNECRUSYTGOSLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(2-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)[2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]methylamine

理论计算性质

JChem

• Acid pKa: 14.407056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0607324
• LogD (pH = 7.4): -0.78163314
• Log P: -0.7766165
• 摩尔折射率: 93.6297 cm^3
• 极化性: 36.49072 Å^3
• 极化表面积: 86.37 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: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.56
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4