cyclopentyl 4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}amino)benzoate

• ChemBase编号: 330005
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12c([nH]nc2CC)CCN(C(=O)Nc2ccc(C(=O)OC3CCCC3)cc2)C1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C21H26N4O3/c1-2-18-17-13-25(12-11-19(17)24-23-18)21(27)22-15-9-7-14(8-10-15)20(26)28-16-5-3-4-6-16/h7-10,16H,2-6,11-13H2,1H3,(H,22,27)(H,23,24)
• InChIKey: GACMENKSVDEWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonylamino}benzoate
• 别名: cyclopentyl 4-{[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.61112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2740703
• LogD (pH = 7.4): 3.2746825
• Log P: 3.274693
• 摩尔折射率: 108.6455 cm^3
• 极化性: 40.37135 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.67
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5