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

• ChemBase编号: 643541
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(on1)CCc1c([nH]nc1C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCc1c(C)n[nH]c1C)CCNC2
• InChI: InChI=1S/C18H22N6O/c1-10-14(11(2)23-22-10)4-5-16-21-18(24-25-16)17-12(3)20-9-13-8-19-7-6-15(13)17/h9,19H,4-8H2,1-3H3,(H,22,23)
• InChIKey: HKMTWFYJNUYOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 16.249079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3398414
• LogD (pH = 7.4): 0.22371213
• Log P: 1.7706016
• 摩尔折射率: 108.2696 cm^3
• 极化性: 36.281143 Å^3
• 极化表面积: 92.52 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: 2
• Log P: 0.36
• LOG S: -0.96
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4