2-methyl-6-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 758294
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H22N6O2/c1-24-18(27)3-2-17(23-24)20(28)25-11-6-16(7-12-25)19-22-10-13-26(19)14-15-4-8-21-9-5-15/h2-5,8-10,13,16H,6-7,11-12,14H2,1H3
• InChIKey: SNHDQINXQWDTJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridazin-3-one
• 别名: 2-methyl-6-({4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39812288
• LogD (pH = 7.4): 0.4982685
• Log P: 0.5315558
• 摩尔折射率: 105.2887 cm^3
• 极化性: 39.32291 Å^3
• 极化表面积: 83.69 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: 5
• 质子供体: 0
• Log P: -1.41
• LOG S: -0.77
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4