2-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase编号: 780180
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)Nc1sc(nn1)CCC)C1CCC1
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CN1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C17H24N6OS/c1-2-4-15-20-22-17(25-15)18-14(24)10-23-8-7-13-12(9-23)16(21-19-13)11-5-3-6-11/h11H,2-10H2,1H3,(H,19,21)(H,18,22,24)
• InChIKey: IGBCPIMMAFYLHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.3022995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7383267
• LogD (pH = 7.4): 1.9416498
• Log P: 1.9455004
• 摩尔折射率: 101.0123 cm^3
• 极化性: 36.82593 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: 2.69
• LOG S: -4.12
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6