1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}ethan-1-one

• ChemBase编号: 848296
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)CN(CCc2c[nH]nc2)C)c2c(cc(cc2)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCc2c1ccc(c2)C)CCc1c[nH]nc1
• InChI: InChI=1S/C18H24N4O/c1-14-5-6-17-16(10-14)4-3-8-22(17)18(23)13-21(2)9-7-15-11-19-20-12-15/h5-6,10-12H,3-4,7-9,13H2,1-2H3,(H,19,20)
• InChIKey: FBABJDLJKGAWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}ethan-1-one
• IUPAC传统名: 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}ethanone
• 别名: N-methyl-2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]ethanamine

理论计算性质

JChem

• Acid pKa: 15.513582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57335764
• LogD (pH = 7.4): 2.066727
• Log P: 2.2817175
• 摩尔折射率: 93.4727 cm^3
• 极化性: 35.140263 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.64
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5