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

• ChemBase编号: 780321
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-23-18(25)9-8-16(22-23)19(26)24-10-4-5-13(12-24)11-17-20-14-6-2-3-7-15(14)21-17/h2-3,6-9,13H,4-5,10-12H2,1H3,(H,20,21)
• InChIKey: KTLCJYPQHBUREO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2372477
• LogD (pH = 7.4): 1.4683288
• Log P: 1.4723624
• 摩尔折射率: 98.3901 cm^3
• 极化性: 38.18564 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: 0.21
• LOG S: -3.25
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3