5,6-dimethyl-2-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 386975
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C21H25N5O2/c1-13-5-4-6-17-20(13)23-21(22-17)16-7-9-25(10-8-16)19(28)12-26-18(27)11-14(2)15(3)24-26/h4-6,11,16H,7-10,12H2,1-3H3,(H,22,23)
• InChIKey: INEJQQGEOBFWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 5,6-dimethyl-2-{2-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 12.26493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2777218
• LogD (pH = 7.4): 1.6259454
• Log P: 1.6331682
• 摩尔折射率: 107.58 cm^3
• 极化性: 41.79072 Å^3
• 极化表面积: 81.66 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.24
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3