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

• ChemBase编号: 397156
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: c1(nc(on1)c1c(c2nc[nH]n2)cccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccccc1c1n[nH]cn1)CCNC2
• InChI: InChI=1S/C19H17N7O/c1-11-16(13-6-7-20-8-12(13)9-21-11)18-24-19(27-26-18)15-5-3-2-4-14(15)17-22-10-23-25-17/h2-5,9-10,20H,6-8H2,1H3,(H,22,23,25)
• InChIKey: TUCYVFOGGFQISE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.57705
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.38601497
• LogD (pH = 7.4): 1.1616911
• Log P: 2.065439
• 摩尔折射率: 134.4516 cm^3
• 极化性: 39.316143 Å^3
• 极化表面积: 105.41 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: 7
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.22
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 3