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

• ChemBase编号: 410613
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: c1(nc(c2cc(n[nH]2)c2cscc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1[nH]nc(c1)c1cscc1)CCNC2
• InChI: InChI=1S/C18H16N6OS/c1-10-16(13-2-4-19-7-12(13)8-20-10)17-21-18(25-24-17)15-6-14(22-23-15)11-3-5-26-9-11/h3,5-6,8-9,19H,2,4,7H2,1H3,(H,22,23)
• InChIKey: YMEZALMWDVCAQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.260242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41603327
• LogD (pH = 7.4): 1.1366961
• Log P: 2.122011
• 摩尔折射率: 121.6139 cm^3
• 极化性: 39.530552 Å^3
• 极化表面积: 92.52 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: 2
• Log P: 2.19
• LOG S: -2.71
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 3