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

• ChemBase编号: 790746
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1c1onc(n1)c1c(C)ncc2c1CCNC2)C(C)C
• InChI: InChI=1S/C19H24N6O/c1-5-25-16(8-15(23-25)11(2)3)19-22-18(24-26-19)17-12(4)21-10-13-9-20-7-6-14(13)17/h8,10-11,20H,5-7,9H2,1-4H3
• InChIKey: DHEBMOGUXVYKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(2-ethyl-5-isopropylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(1-ethyl-3-isopropyl-1H-pyrazol-5-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: 1
• LogD (pH = 5.5): -0.42850482
• LogD (pH = 7.4): 1.1319969
• Log P: 2.6776896
• 摩尔折射率: 133.5014 cm^3
• 极化性: 38.967724 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 2.34
• LOG S: -2.76
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4