3-{5-[1-(propan-2-yl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 484306
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1c(noc1C1CN(CC1)C(C)C)c1nnccc1
• Canonical SMILES: CC(N1CCC(C1)c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C13H17N5O/c1-9(2)18-7-5-10(8-18)13-15-12(17-19-13)11-4-3-6-14-16-11/h3-4,6,9-10H,5,7-8H2,1-2H3
• InChIKey: WHRBRZPTPPXDSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(propan-2-yl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-[5-(1-isopropylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-(1-isopropyl-3-pyrrolidinyl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1392212
• LogD (pH = 7.4): -0.6405432
• Log P: 1.2848699
• 摩尔折射率: 83.999 cm^3
• 极化性: 27.56616 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.21
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3