2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 468510
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc2c(n1C)cccc2)Cn1c(=O)cc(cn1)N1CCCCC1
• Canonical SMILES: Cn1c(Cn2ncc(cc2=O)N2CCCCC2)nc2c1cccc2
• InChI: InChI=1S/C18H21N5O/c1-21-16-8-4-3-7-15(16)20-17(21)13-23-18(24)11-14(12-19-23)22-9-5-2-6-10-22/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3
• InChIKey: WWWXHNAXSONGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2815627
• LogD (pH = 7.4): 1.7485211
• Log P: 1.7602663
• 摩尔折射率: 94.4406 cm^3
• 极化性: 36.1918 Å^3
• 极化表面积: 53.73 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: 2.27
• LOG S: -3.5
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3