4-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 497360
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(nc(c(c1C)C1c2c(NC(=O)C1)cc(cc2OC)OC)C)C(C)(C)C
• Canonical SMILES: COc1cc(OC)c2c(c1)NC(=O)CC2c1c(C)nn(c1C)C(C)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-11-18(12(2)23(22-11)20(3,4)5)14-10-17(24)21-15-8-13(25-6)9-16(26-7)19(14)15/h8-9,14H,10H2,1-7H3,(H,21,24)
• InChIKey: OVWFEGVJKXCVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-5,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-5,7-dimethoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.102883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.432989
• LogD (pH = 7.4): 2.4348264
• Log P: 2.4348507
• 摩尔折射率: 114.2061 cm^3
• 极化性: 38.56797 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.15
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4