6-{2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 819258
• 分子式: C12H14N4O2
• 平均质量: 246.26516
• 单一同位素质量: 246.11167571
• SMILES: n1c(noc1CCc1n[nH]c(=O)cc1)CC1CC1
• Canonical SMILES: O=c1ccc(n[nH]1)CCc1onc(n1)CC1CC1
• InChI: InChI=1S/C12H14N4O2/c17-11-5-3-9(14-15-11)4-6-12-13-10(16-18-12)7-8-1-2-8/h3,5,8H,1-2,4,6-7H2,(H,15,17)
• InChIKey: YFDDULZJFAEBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2H-pyridazin-3-one
• 别名: 6-{2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.506087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2208477
• LogD (pH = 7.4): 1.2205411
• Log P: 1.2208519
• 摩尔折射率: 66.4005 cm^3
• 极化性: 24.00827 Å^3
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.45
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5