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

• ChemBase编号: 492634
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(C(n2nc(cc2C)C)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1nn(c(c1)C)C(c1onc(n1)c1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C18H22N6O/c1-10-7-11(2)24(22-10)13(4)18-21-17(23-25-18)16-12(3)20-9-14-8-19-6-5-15(14)16/h7,9,13,19H,5-6,8H2,1-4H3
• InChIKey: KQZXMWIPUCOXTH-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3202869
• LogD (pH = 7.4): 0.24225903
• Log P: 1.7885513
• 摩尔折射率: 118.1555 cm^3
• 极化性: 36.35619 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.15
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3