ethyl 1-benzyl-5-(2,6-dimethylpyrimidine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 363892
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nc(nc(c1)C)C)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(C)nc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C23H25N5O3/c1-4-31-23(30)21-18-14-27(22(29)19-12-15(2)24-16(3)25-19)11-10-20(18)28(26-21)13-17-8-6-5-7-9-17/h5-9,12H,4,10-11,13-14H2,1-3H3
• InChIKey: KSMPDXSNRSCBMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-(2,6-dimethylpyrimidine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-(2,6-dimethylpyrimidine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-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): 2.2843537
• LogD (pH = 7.4): 2.2844546
• Log P: 2.284456
• 摩尔折射率: 128.266 cm^3
• 极化性: 43.75496 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 2.57
• LOG S: -5.48
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4