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

• ChemBase编号: 764841
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc(on1)CC1CC1)c1c2c(CN(C(=O)c3n(ncc3)C)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CC1CC1)CCN(C2)C(=O)c1ccnn1C
• InChI: InChI=1S/C20H22N6O2/c1-12-18(19-23-17(28-24-19)9-13-3-4-13)15-6-8-26(11-14(15)10-21-12)20(27)16-5-7-22-25(16)2/h5,7,10,13H,3-4,6,8-9,11H2,1-2H3
• InChIKey: JXQQOKQFWOWPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(cyclopropylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(1-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-[5-(cyclopropylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-[5-(cyclopropylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.432071
• LogD (pH = 7.4): 1.45527
• Log P: 1.4555745
• 摩尔折射率: 126.5097 cm^3
• 极化性: 38.971355 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.98
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4