7-hydroxy-6-methyl-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 437389
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c12c(NC(=O)CC1c1c(Cn3nccc3)cccc1)cc(c(c2)C)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C20H19N3O2/c1-13-9-17-16(10-20(25)22-18(17)11-19(13)24)15-6-3-2-5-14(15)12-23-8-4-7-21-23/h2-9,11,16,24H,10,12H2,1H3,(H,22,25)
• InChIKey: UNIFGGRNALPBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-methyl-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-6-methyl-4-[2-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-6-methyl-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.535417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2994683
• LogD (pH = 7.4): 3.29648
• Log P: 3.299631
• 摩尔折射率: 109.3676 cm^3
• 极化性: 36.438023 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.74
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3