5-(dimethylamino)-2-{2-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 855567
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H22N4O2S/c1-20(2)15-9-17(23)22(19-10-15)12-18(24)21-7-6-13-8-16(25-3)5-4-14(13)11-21/h4-5,8-10H,6-7,11-12H2,1-3H3
• InChIKey: QNXYCMROHAUTPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{2-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{2-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{2-[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]-2-oxoethyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.567045
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1132978
• LogD (pH = 7.4): 1.1132979
• Log P: 1.113298
• 摩尔折射率: 102.9331 cm^3
• 极化性: 38.052887 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.24
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4