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

• ChemBase编号: 575890
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(nc(c2cc(n[nH]2)c2sc(cc2)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H18N6OS/c1-10-3-4-16(27-10)14-7-15(24-23-14)19-22-18(25-26-19)17-11(2)21-9-12-8-20-6-5-13(12)17/h3-4,7,9,20H,5-6,8H2,1-2H3,(H,23,24)
• InChIKey: ASERWSVNPTWAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[3-(5-methylthiophen-2-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-(5-methylthiophen-2-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-(5-methyl-2-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: 8.503654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16181067
• LogD (pH = 7.4): 1.707846
• Log P: 2.5504081
• 摩尔折射率: 126.4543 cm^3
• 极化性: 41.298546 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: 2.9
• LOG S: -3.42
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 3