methyl 3-({5-[2-(4-chlorophenoxy)acetyl]-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}formamido)propanoate

• ChemBase编号: 475636
• 分子式: C23H27ClN4O5
• 平均质量: 474.93728
• 单一同位素质量: 474.16699766
• SMILES: c12c(nn(c1CCN(C2)C(=O)COc1ccc(Cl)cc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)COc1ccc(cc1)Cl)CC1CC1
• InChI: InChI=1S/C23H27ClN4O5/c1-32-21(30)8-10-25-23(31)22-18-13-27(11-9-19(18)28(26-22)12-15-2-3-15)20(29)14-33-17-6-4-16(24)5-7-17/h4-7,15H,2-3,8-14H2,1H3,(H,25,31)
• InChIKey: PKKGVDONEBESSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({5-[2-(4-chlorophenoxy)acetyl]-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}formamido)propanoate
• IUPAC传统名: methyl 3-({5-[2-(4-chlorophenoxy)acetyl]-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}formamido)propanoate
• 别名: methyl N-{[5-[(4-chlorophenoxy)acetyl]-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.989498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5231668
• LogD (pH = 7.4): 1.5231674
• Log P: 1.5231675
• 摩尔折射率: 132.9379 cm^3
• 极化性: 46.605583 Å^3
• 极化表面积: 102.76 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: 1
• Log P: 2.16
• LOG S: -5.7
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 9