ethyl 5-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 716046
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1c(ncc1)C)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCn1ccnc1C)CCCc1ccccc1
• InChI: InChI=1S/C25H31N5O3/c1-3-33-25(32)24-21-18-29(23(31)12-16-28-17-13-26-19(28)2)15-11-22(21)30(27-24)14-7-10-20-8-5-4-6-9-20/h4-6,8-9,13,17H,3,7,10-12,14-16,18H2,1-2H3
• InChIKey: FDPXLXGUOKCWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(2-methylimidazol-1-yl)propanoyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4318116
• LogD (pH = 7.4): 2.2005675
• Log P: 2.4442818
• 摩尔折射率: 137.9338 cm^3
• 极化性: 48.081917 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.54
• LOG S: -6.29
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 8