3-[1-(4-methylphenyl)cyclopentyl]-5-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,2,4-oxadiazole

• ChemBase编号: 328980
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(on1)CN1Cc2c([nH]nc2)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C21H25N5O/c1-15-4-6-17(7-5-15)21(9-2-3-10-21)20-23-19(27-25-20)14-26-11-8-18-16(13-26)12-22-24-18/h4-7,12H,2-3,8-11,13-14H2,1H3,(H,22,24)
• InChIKey: MRDLJHKTGXMJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methylphenyl)cyclopentyl]-5-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-[1-(4-methylphenyl)cyclopentyl]-5-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,2,4-oxadiazole
• 别名: 5-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.031589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6614177
• LogD (pH = 7.4): 3.940771
• Log P: 3.9457989
• 摩尔折射率: 117.4985 cm^3
• 极化性: 39.67011 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.15
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4