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

• ChemBase编号: 396193
• 分子式: C18H16ClN3OS
• 平均质量: 357.85714
• 单一同位素质量: 357.07026083
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)Cc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H16ClN3OS/c19-17-6-5-16(24-17)12-22-18(23)9-15(10-20-22)21-8-7-13-3-1-2-4-14(13)11-21/h1-6,9-10H,7-8,11-12H2
• InChIKey: VJCMJCLCSNOZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-chlorothiophen-2-yl)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(5-chlorothiophen-2-yl)methyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazin-3-one
• 别名: 2-[(5-chloro-2-thienyl)methyl]-5-(3,4-dihydro-2(1H)-isoquinolinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7740831
• LogD (pH = 7.4): 3.7740831
• Log P: 3.7740831
• 摩尔折射率: 97.9412 cm^3
• 极化性: 36.53798 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 4.2
• LOG S: -5.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3