2-(cyclopentylmethyl)-6-methyl-5-[5-(1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 852102
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc(c2n[nH]cc2)on1)c1c2c(CN(CC2)CC2CCCC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1n[nH]cc1)CCN(C2)CC1CCCC1
• InChI: InChI=1S/C20H24N6O/c1-13-18(19-23-20(27-25-19)17-6-8-22-24-17)16-7-9-26(12-15(16)10-21-13)11-14-4-2-3-5-14/h6,8,10,14H,2-5,7,9,11-12H2,1H3,(H,22,24)
• InChIKey: LCNFHMWHNWCXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-6-methyl-5-[5-(1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(cyclopentylmethyl)-6-methyl-5-[5-(1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(cyclopentylmethyl)-6-methyl-5-[5-(1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 10.595525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5422129
• LogD (pH = 7.4): 2.336621
• Log P: 3.4193385
• 摩尔折射率: 125.9331 cm^3
• 极化性: 40.256466 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: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.57
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4