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

• ChemBase编号: 715159
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)Cc1n(C2CC2)ccn1
• Canonical SMILES: O=c1cc(cnn1Cc1nccn1C1CC1)N1CCCCC1
• InChI: InChI=1S/C16H21N5O/c22-16-10-14(19-7-2-1-3-8-19)11-18-21(16)12-15-17-6-9-20(15)13-4-5-13/h6,9-11,13H,1-5,7-8,12H2
• InChIKey: WCZGATUENJMNJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.52
• LOG S: -1.83
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.1172584
• LogD (pH = 7.4): 0.70057726
• Log P: 0.8211027
• 摩尔折射率: 85.6961 cm^3
• 极化性: 31.657415 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4