6-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 429288
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(c2n(ccn2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-24-19(27)8-7-18(23-24)21(28)25-12-9-17(10-13-25)20-22-11-14-26(20)15-16-5-3-2-4-6-16/h2-8,11,14,17H,9-10,12-13,15H2,1H3
• InChIKey: QYURLRJXRJSKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[4-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0879476
• LogD (pH = 7.4): 1.7210908
• Log P: 1.7492281
• 摩尔折射率: 107.4456 cm^3
• 极化性: 40.206013 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.33
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4