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

• ChemBase编号: 580334
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(nc(on1)c1cc(Cn2nccc2)ccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cccc(c1)Cn1cccn1)CCNC2
• InChI: InChI=1S/C21H20N6O/c1-14-19(18-6-8-22-11-17(18)12-23-14)20-25-21(28-26-20)16-5-2-4-15(10-16)13-27-9-3-7-24-27/h2-5,7,9-10,12,22H,6,8,11,13H2,1H3
• InChIKey: UGKSDAUPILXPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[3-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}-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): -0.3147368
• LogD (pH = 7.4): 1.2456378
• Log P: 2.7917597
• 摩尔折射率: 139.695 cm^3
• 极化性: 41.267902 Å^3
• 极化表面积: 81.66 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: 1.82
• LOG S: -2.46
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4