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

• ChemBase编号: 758865
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C16H21N5O2/c1-3-20-11-8-17-15(20)12-6-9-21(10-7-12)16(23)13-4-5-14(22)19(2)18-13/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3
• InChIKey: UZQFYKZMKSNIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[4-(1-ethyl-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): -0.3009434
• LogD (pH = 7.4): 0.3507621
• Log P: 0.381563
• 摩尔折射率: 87.5816 cm^3
• 极化性: 32.48224 Å^3
• 极化表面积: 70.8 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: 0
• Log P: -1.17
• LOG S: -1.81
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3