3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-7-methoxy-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 636524
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CNCCn1nc(cc1C)C)CC#C
• Canonical SMILES: C#CCn1c(=O)c(CNCCn2nc(cc2C)C)cc2c1cc(OC)cc2
• InChI: InChI=1S/C21H24N4O2/c1-5-9-24-20-13-19(27-4)7-6-17(20)12-18(21(24)26)14-22-8-10-25-16(3)11-15(2)23-25/h1,6-7,11-13,22H,8-10,14H2,2-4H3
• InChIKey: HRRXOJYLFBJIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-7-methoxy-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}methyl)-7-methoxy-1-(prop-2-yn-1-yl)quinolin-2-one
• 别名: 3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-7-methoxy-1-(2-propyn-1-yl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.167639
• LogD (pH = 7.4): 0.5441153
• Log P: 1.5326105
• 摩尔折射率: 117.736 cm^3
• 极化性: 39.989925 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.45
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7