5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 690544
• 分子式: C14H20N6OS2
• 平均质量: 352.4782
• 单一同位素质量: 352.11400129
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C14H20N6OS2/c1-9-16-19-14(23-9)22-7-3-5-15-13(21)12-10-8-20(2)6-4-11(10)17-18-12/h3-8H2,1-2H3,(H,15,21)(H,17,18)
• InChIKey: XZGDCIXMWNXJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.032605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2691151
• LogD (pH = 7.4): 0.18053615
• Log P: 0.2885324
• 摩尔折射率: 96.1964 cm^3
• 极化性: 35.008923 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: -0.02
• LOG S: -3.06
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6