6-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 841014
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1c(onc1CC(C)C)C1CN(C(=O)C2=NNC(=O)CC2)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)C1=NNC(=O)CC1)C
• InChI: InChI=1S/C16H23N5O3/c1-10(2)8-13-17-15(24-20-13)11-4-3-7-21(9-11)16(23)12-5-6-14(22)19-18-12/h10-11H,3-9H2,1-2H3,(H,19,22)
• InChIKey: NKXHRLNWCXPUQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7247838
• LogD (pH = 7.4): 1.7247614
• Log P: 1.7247841
• 摩尔折射率: 87.8778 cm^3
• 极化性: 32.92961 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.05
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 4