6-methyl-5-[5-(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 822527
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)c2c(n[nH]1)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H22N6O/c1-10-3-4-15-14(7-10)17(24-23-15)19-22-18(25-26-19)16-11(2)21-9-12-8-20-6-5-13(12)16/h9-10,20H,3-8H2,1-2H3,(H,23,24)
• InChIKey: OGKMKALZKBFXAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.769075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5925182
• LogD (pH = 7.4): 0.9665065
• Log P: 2.1659083
• 摩尔折射率: 121.3509 cm^3
• 极化性: 38.238987 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.52
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 2