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

• ChemBase编号: 551882
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nc(on1)CCc1c[nH]nc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCc1c[nH]nc1)CCNC2
• InChI: InChI=1S/C16H18N6O/c1-10-15(13-4-5-17-8-12(13)9-18-10)16-21-14(23-22-16)3-2-11-6-19-20-7-11/h6-7,9,17H,2-5,8H2,1H3,(H,19,20)
• InChIKey: VGTRMPOHDHPGAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.488238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6935588
• LogD (pH = 7.4): -0.13349615
• Log P: 1.4133488
• 摩尔折射率: 98.5284 cm^3
• 极化性: 32.76113 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: -0.07
• LOG S: -1.7
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4