ethyl 5-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 331293
• 分子式: C18H25N5O3S2
• 平均质量: 423.5528
• 单一同位素质量: 423.13988169
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1sc(nn1)C)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CSc1nnc(s1)C)CC(C)C
• InChI: InChI=1S/C18H25N5O3S2/c1-5-26-17(25)16-13-9-22(7-6-14(13)23(21-16)8-11(2)3)15(24)10-27-18-20-19-12(4)28-18/h11H,5-10H2,1-4H3
• InChIKey: KCBWCMHOLQFPSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.70591
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6648401
• LogD (pH = 7.4): 1.6648425
• Log P: 1.6648425
• 摩尔折射率: 122.8695 cm^3
• 极化性: 41.839413 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.6
• LOG S: -4.86
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5