ethyl 1-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 638330
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c12c(nn(c1CCN(C2)Cc1nccs1)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nccs1)CCN(C)C
• InChI: InChI=1S/C17H25N5O2S/c1-4-24-17(23)16-13-11-21(12-15-18-6-10-25-15)7-5-14(13)22(19-16)9-8-20(2)3/h6,10H,4-5,7-9,11-12H2,1-3H3
• InChIKey: QPDSUDXJPQXBEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9927897
• LogD (pH = 7.4): -0.16453621
• Log P: 1.0949029
• 摩尔折射率: 110.3706 cm^3
• 极化性: 37.708675 Å^3
• 极化表面积: 63.49 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: 1.64
• LOG S: -1.45
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5