6-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 646361
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1=C(C(=O)N2CCC(c3ncc(cc3)C)(CN3CCCC3)CC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC(CC1)(CN1CCCC1)c1ccc(cn1)C
• InChI: InChI=1S/C21H29N5O2/c1-16-4-6-18(22-14-16)21(15-25-10-2-3-11-25)8-12-26(13-9-21)20(28)17-5-7-19(27)24-23-17/h4,6,14H,2-3,5,7-13,15H2,1H3,(H,24,27)
• InChIKey: KEGMUWDZCNPBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.643858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.025063
• LogD (pH = 7.4): -0.53258765
• Log P: 1.2643125
• 摩尔折射率: 107.5934 cm^3
• 极化性: 41.309723 Å^3
• 极化表面积: 77.9 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: 1
• Log P: -0.53
• LOG S: -2.85
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 4