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

• ChemBase编号: 565330
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nc(nc(c1)C)C)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(C)nc(n1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H29N5O4/c1-5-34-25(32)23-20-15-29(24(31)21-14-16(2)26-17(3)27-21)12-11-22(20)30(28-23)13-10-18-6-8-19(33-4)9-7-18/h6-9,14H,5,10-13,15H2,1-4H3
• InChIKey: YZMYSEBYTPIFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,6-dimethylpyrimidine-4-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,6-dimethylpyrimidine-4-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3625693
• LogD (pH = 7.4): 2.3626702
• Log P: 2.3626714
• 摩尔折射率: 139.4842 cm^3
• 极化性: 48.051537 Å^3
• 极化表面积: 99.44 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: 8
• 质子供体: 0
• Log P: 2.81
• LOG S: -5.83
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5