N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide

• ChemBase编号: 679178
• 分子式: C15H22N6OS2
• 平均质量: 366.50478
• 单一同位素质量: 366.12965135
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)Nc1sc(nn1)SCC)C(C)C
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CN1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C15H22N6OS2/c1-4-23-15-20-19-14(24-15)16-12(22)8-21-6-5-11-10(7-21)13(9(2)3)18-17-11/h9H,4-8H2,1-3H3,(H,17,18)(H,16,19,22)
• InChIKey: QVFMQADQRBAOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
• IUPAC传统名: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetamide
• 别名: N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.250854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.08904
• LogD (pH = 7.4): 2.258734
• Log P: 2.2619855
• 摩尔折射率: 101.5749 cm^3
• 极化性: 37.041576 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.94
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6