2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 533269
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nc(cc1C)C)CC(NCC(=O)N1c2c(cc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CNC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C20H28N4O/c1-14-7-8-19-18(10-14)6-5-9-23(19)20(25)12-21-16(3)13-24-17(4)11-15(2)22-24/h7-8,10-11,16,21H,5-6,9,12-13H2,1-4H3
• InChIKey: ZDYAFLXXOHKELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]propan-2-amine

理论计算性质

JChem

• Acid pKa: 17.626158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19927962
• LogD (pH = 7.4): 1.4952431
• Log P: 2.5584388
• 摩尔折射率: 112.2754 cm^3
• 极化性: 38.663525 Å^3
• 极化表面积: 50.16 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: 3.25
• LOG S: -4.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5