3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 447915
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(C2CN(C2)CCC(=O)N2c3c(CCC2)cccc3)nc(cc1C)C
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H26N4O/c1-15-12-16(2)24(21-15)18-13-22(14-18)11-9-20(25)23-10-5-7-17-6-3-4-8-19(17)23/h3-4,6,8,12,18H,5,7,9-11,13-14H2,1-2H3
• InChIKey: ARJTWGUSMJTTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]propan-1-one
• 别名: 1-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]propanoyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 19.843105
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45657614
• LogD (pH = 7.4): 1.9331911
• Log P: 2.1367452
• 摩尔折射率: 110.5107 cm^3
• 极化性: 38.010864 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4