1-(cyclohexylmethyl)-5-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-2-one

• ChemBase编号: 447186
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CC2CCCCC2)Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C1CCC(CN1CC1CCCCC1)C(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C19H28N4O2/c24-18-7-6-15(12-23(18)11-14-4-2-1-3-5-14)19(25)22-9-8-17-16(13-22)10-20-21-17/h10,14-15H,1-9,11-13H2,(H,20,21)
• InChIKey: IGPYZOWIYXZDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.975959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98173517
• LogD (pH = 7.4): 0.9818232
• Log P: 0.9818255
• 摩尔折射率: 96.7996 cm^3
• 极化性: 36.8426 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.9
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3