5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-cyclopentyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 769538
• 分子式: C22H27ClN4O3
• 平均质量: 430.92778
• 单一同位素质量: 430.17716842
• SMILES: c12c(nn(c1CCN(C2)C(=O)COc1c(cc(cc1)Cl)C)C)C(=O)NC1CCCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H27ClN4O3/c1-14-11-15(23)7-8-19(14)30-13-20(28)27-10-9-18-17(12-27)21(25-26(18)2)22(29)24-16-5-3-4-6-16/h7-8,11,16H,3-6,9-10,12-13H2,1-2H3,(H,24,29)
• InChIKey: KQUMUFWMAXDZIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-cyclopentyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-cyclopentyl-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(4-chloro-2-methylphenoxy)acetyl]-N-cyclopentyl-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.11081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7498226
• LogD (pH = 7.4): 2.7498233
• Log P: 2.7498233
• 摩尔折射率: 126.8972 cm^3
• 极化性: 43.850914 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -6.25
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5