ethyl 5-[2-(4-chloro-2-methylphenoxy)propanoyl]-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 773222
• 分子式: C23H28ClN3O4
• 平均质量: 445.93912
• 单一同位素质量: 445.17683407
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(Oc1c(cc(cc1)Cl)C)C)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C(Oc1ccc(cc1C)Cl)C)CC1CC1
• InChI: InChI=1S/C23H28ClN3O4/c1-4-30-23(29)21-18-13-26(10-9-19(18)27(25-21)12-16-5-6-16)22(28)15(3)31-20-8-7-17(24)11-14(20)2/h7-8,11,15-16H,4-6,9-10,12-13H2,1-3H3
• InChIKey: LSANAAQMGNMETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(4-chloro-2-methylphenoxy)propanoyl]-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(4-chloro-2-methylphenoxy)propanoyl]-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[2-(4-chloro-2-methylphenoxy)propanoyl]-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 17.242325
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8304315
• LogD (pH = 7.4): 3.8304315
• Log P: 3.8304315
• 摩尔折射率: 129.7187 cm^3
• 极化性: 45.443134 Å^3
• 极化表面积: 73.66 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: 6
• 质子供体: 0
• Log P: 4.24
• LOG S: -6.12
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6