5-(4-methyl-1,4-diazepan-1-yl)-2-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 374210
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O2/c1-23-8-4-9-24(12-11-23)19-13-20(27)26(22-14-19)16-21(28)25-10-7-17-5-2-3-6-18(17)15-25/h2-3,5-6,13-14H,4,7-12,15-16H2,1H3
• InChIKey: NJJGPSOXAIOWIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-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): -2.7376251
• LogD (pH = 7.4): -1.088096
• Log P: 0.39216018
• 摩尔折射率: 111.0897 cm^3
• 极化性: 41.329147 Å^3
• 极化表面积: 59.46 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.18
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3