3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 391824
• 分子式: C17H25N5OS2
• 平均质量: 379.5433
• 单一同位素质量: 379.15005245
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCSc1sc(nn1)C)C(CC)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)CCSc1nnc(s1)C)CC
• InChI: InChI=1S/C17H25N5OS2/c1-4-12(5-2)16-13-10-22(8-6-14(13)19-20-16)15(23)7-9-24-17-21-18-11(3)25-17/h12H,4-10H2,1-3H3,(H,19,20)
• InChIKey: GTPRXNXJTCXXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(pentan-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 3-(1-ethylpropyl)-5-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propanoyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.375658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4588878
• LogD (pH = 7.4): 2.4593208
• Log P: 2.4593263
• 摩尔折射率: 105.1033 cm^3
• 极化性: 39.17239 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.7
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7