2-[2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 397552
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1Cc2c(cc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)C(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C20H24N4O3/c1-27-18-5-4-16-13-23(9-6-15(16)10-18)20(26)14-24-19(25)11-17(12-21-24)22-7-2-3-8-22/h4-5,10-12H,2-3,6-9,13-14H2,1H3
• InChIKey: FZQMOHUNZAIEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.567045
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7332069
• LogD (pH = 7.4): 0.73320705
• Log P: 0.73320705
• 摩尔折射率: 104.1784 cm^3
• 极化性: 38.653366 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 1.3
• LOG S: -3.0
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4