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

• ChemBase编号: 767585
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(c2c(n(nc2)CC)C)on1)c1c2c(CN(CC3CC3)CC2)cnc1C
• Canonical SMILES: CCn1ncc(c1C)c1onc(n1)c1c(C)ncc2c1CCN(C2)CC1CC1
• InChI: InChI=1S/C21H26N6O/c1-4-27-14(3)18(10-23-27)21-24-20(25-28-21)19-13(2)22-9-16-12-26(8-7-17(16)19)11-15-5-6-15/h9-10,15H,4-8,11-12H2,1-3H3
• InChIKey: IHAVPTHQKXUIGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-5-[5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(cyclopropylmethyl)-5-[5-(1-ethyl-5-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(cyclopropylmethyl)-5-[5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-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): -0.18597266
• LogD (pH = 7.4): 1.6034508
• Log P: 2.733643
• 摩尔折射率: 142.2174 cm^3
• 极化性: 41.929207 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.98
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5