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

• ChemBase编号: 794229
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2nn(c(=O)cc2)C)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H21N5O2/c1-12-5-3-7-14-17(12)21-18(20-14)13-6-4-10-24(11-13)19(26)15-8-9-16(25)23(2)22-15/h3,5,7-9,13H,4,6,10-11H2,1-2H3,(H,20,21)
• InChIKey: YMADRWMWXSULOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5334065
• LogD (pH = 7.4): 1.8683302
• Log P: 1.875136
• 摩尔折射率: 98.7792 cm^3
• 极化性: 38.108 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.15
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2