2-[3-(cyclopentylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

• ChemBase编号: 343672
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(n[nH]c1CCN(C2)c1cc(c2nc(no2)C)ccn1)CC1CCCC1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)N1CCc2c(C1)c(n[nH]2)CC1CCCC1
• InChI: InChI=1S/C20H24N6O/c1-13-22-20(27-25-13)15-6-8-21-19(11-15)26-9-7-17-16(12-26)18(24-23-17)10-14-4-2-3-5-14/h6,8,11,14H,2-5,7,9-10,12H2,1H3,(H,23,24)
• InChIKey: JHTMQESVDBRQMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.751736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6325736
• LogD (pH = 7.4): 3.6390715
• Log P: 3.639155
• 摩尔折射率: 116.3506 cm^3
• 极化性: 39.083267 Å^3
• 极化表面积: 83.73 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: 3.5
• LOG S: -4.84
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4