4-(cyclohexylmethyl)-3-(2-oxo-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperazin-2-one

• ChemBase编号: 611919
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12c(n[nH]c2)CCN(C(=O)CC2N(CC3CCCCC3)CCNC2=O)C1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)c[nH]n2)CC1CCCCC1
• InChI: InChI=1S/C19H29N5O2/c25-18(24-8-6-16-15(13-24)11-21-22-16)10-17-19(26)20-7-9-23(17)12-14-4-2-1-3-5-14/h11,14,17H,1-10,12-13H2,(H,20,26)(H,21,22)
• InChIKey: FCDFMWCBKRVCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-3-(2-oxo-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-(cyclohexylmethyl)-3-(2-oxo-2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperazin-2-one
• 别名: 4-(cyclohexylmethyl)-3-[2-oxo-2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.514711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4447727
• LogD (pH = 7.4): 0.24712788
• Log P: 0.6933754
• 摩尔折射率: 99.7443 cm^3
• 极化性: 38.37175 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.38
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4