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

• ChemBase编号: 608154
• 分子式: C15H19ClN4OS
• 平均质量: 338.85556
• 单一同位素质量: 338.09680993
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1sc(cc1)Cl
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C15H19ClN4OS/c1-18-5-2-6-19(8-7-18)12-9-15(21)20(17-10-12)11-13-3-4-14(16)22-13/h3-4,9-10H,2,5-8,11H2,1H3
• InChIKey: WQSNHIGBLHPUNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2129843
• LogD (pH = 7.4): 0.43654472
• Log P: 1.9168009
• 摩尔折射率: 90.9345 cm^3
• 极化性: 34.10328 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3