5-[2-(4-chlorophenyl)acetyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 739340
• 分子式: C25H34ClN5O3
• 平均质量: 488.02216
• 单一同位素质量: 487.23501765
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1ccc(Cl)cc1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)Cc1ccc(cc1)Cl)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C25H34ClN5O3/c1-3-29-11-4-5-20(29)16-27-25(33)24-21-17-30(12-10-22(21)31(28-24)13-14-34-2)23(32)15-18-6-8-19(26)9-7-18/h6-9,20H,3-5,10-17H2,1-2H3,(H,27,33)
• InChIKey: CPLXMYPESVIJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-chlorophenyl)acetyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(4-chlorophenyl)acetyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(4-chlorophenyl)acetyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(2-methoxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.97327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8070067
• LogD (pH = 7.4): 0.9569121
• Log P: 1.9931778
• 摩尔折射率: 145.225 cm^3
• 极化性: 50.974987 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.0
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7