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

• ChemBase编号: 705196
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nc(c2cc(n[nH]2)c2n(ccc2)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1[nH]nc(c1)c1cccn1C)CCNC2
• InChI: InChI=1S/C19H19N7O/c1-11-17(13-5-6-20-9-12(13)10-21-11)18-22-19(27-25-18)15-8-14(23-24-15)16-4-3-7-26(16)2/h3-4,7-8,10,20H,5-6,9H2,1-2H3,(H,23,24)
• InChIKey: CNRSCQQVCVUWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[3-(1-methyl-1H-pyrrol-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-(1-methylpyrrol-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-(1-methyl-1H-pyrrol-2-yl)-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: 9.318137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0189762
• LogD (pH = 7.4): 0.53539395
• Log P: 1.5663476
• 摩尔折射率: 124.0411 cm^3
• 极化性: 40.340237 Å^3
• 极化表面积: 97.45 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: 1.82
• LOG S: -2.38
• 极化表面积: 97.45 Å^2
• 可自由旋转的化学键: 3