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

• ChemBase编号: 454571
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1sc(nc1C)C)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1sc(nc1C)C)Cc1ccncc1
• InChI: InChI=1S/C22H25N5O3S/c1-4-30-22(29)21-17-13-26(20(28)11-19-14(2)24-15(3)31-19)10-7-18(17)27(25-21)12-16-5-8-23-9-6-16/h5-6,8-9H,4,7,10-13H2,1-3H3
• InChIKey: UEFOFZNLFVWDCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-1-(4-pyridinylmethyl)-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): 1.0613964
• LogD (pH = 7.4): 1.2307371
• Log P: 1.233528
• 摩尔折射率: 128.677 cm^3
• 极化性: 44.495922 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.99
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5