2-methyl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 540652
• 分子式: C14H15N3O
• 平均质量: 241.2884
• 单一同位素质量: 241.12151212
• SMILES: n1n(c(=O)ccc1c1c2c(CNCC2)ccc1)C
• Canonical SMILES: O=c1ccc(nn1C)c1cccc2c1CCNC2
• InChI: InChI=1S/C14H15N3O/c1-17-14(18)6-5-13(16-17)12-4-2-3-10-9-15-8-7-11(10)12/h2-6,15H,7-9H2,1H3
• InChIKey: UEGRBPOVWUJIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridazin-3-one
• 别名: 2-methyl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9309752
• LogD (pH = 7.4): -0.611335
• Log P: 1.181796
• 摩尔折射率: 72.1577 cm^3
• 极化性: 26.726904 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.21
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 1