6-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 682483
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1Cc2c(CC1)nccc2
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)cccn2)CC(C)C
• InChI: InChI=1S/C18H24N4O/c1-4-22-17(11-15(20-22)10-13(2)3)18(23)21-9-7-16-14(12-21)6-5-8-19-16/h5-6,8,11,13H,4,7,9-10,12H2,1-3H3
• InChIKey: ICYDUTXWHFFILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 6-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.01
• 极化表面积: 51.02 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0930085
• LogD (pH = 7.4): 2.1156173
• Log P: 2.1159139
• 摩尔折射率: 102.0148 cm^3
• 极化性: 34.34959 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4