3-[5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

• ChemBase编号: 840651
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1c(onc1c1nnc(cc1)C)C1N(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccc(nn1)C)C1CC1
• InChI: InChI=1S/C15H17N5O2/c1-9-4-7-11(18-17-9)13-16-14(22-19-13)12-3-2-8-20(12)15(21)10-5-6-10/h4,7,10,12H,2-3,5-6,8H2,1H3
• InChIKey: UCKLSHGRSNSECB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC传统名: 3-[5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-{5-[1-(cyclopropylcarbonyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0438387
• LogD (pH = 7.4): 1.043856
• Log P: 1.0438563
• 摩尔折射率: 90.8375 cm^3
• 极化性: 30.240797 Å^3
• 极化表面积: 85.01 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: 0.58
• LOG S: -1.88
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3