5-[3-(aminomethyl)pyrrolidin-1-yl]-2-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 574088
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1c(Cn2c(=O)cc(N3CC(CC3)CN)cn2)onc1C(C)C
• Canonical SMILES: NCC1CCN(C1)c1cnn(c(=O)c1)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C15H22N6O2/c1-10(2)15-18-13(23-19-15)9-21-14(22)5-12(7-17-21)20-4-3-11(6-16)8-20/h5,7,10-11H,3-4,6,8-9,16H2,1-2H3
• InChIKey: IWHKXIKOBUHGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]pyridazin-3-one
• 别名: 5-[3-(aminomethyl)-1-pyrrolidinyl]-2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7154396
• LogD (pH = 7.4): -2.1617799
• Log P: 0.4828062
• 摩尔折射率: 88.4333 cm^3
• 极化性: 32.254593 Å^3
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 5