5-(cyclohex-3-ene-1-carbonyl)-N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 717136
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CC=CCC1)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)C1CCC=CC1)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H34N4O3/c1-34-22-13-11-19(12-14-22)17-31-24-15-16-30(27(33)20-7-3-2-4-8-20)18-23(24)25(29-31)26(32)28-21-9-5-6-10-21/h2-3,11-14,20-21H,4-10,15-18H2,1H3,(H,28,32)
• InChIKey: PRZRZQZFSVURLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohex-3-ene-1-carbonyl)-N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(cyclohex-3-ene-1-carbonyl)-N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-cyclohexen-1-ylcarbonyl)-N-cyclopentyl-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.097431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.433835
• LogD (pH = 7.4): 3.433836
• Log P: 3.4338362
• 摩尔折射率: 144.4837 cm^3
• 极化性: 50.25234 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -6.61
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5