2-(1H-indazol-3-yl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 627973
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(onc1CCOC)C1CN(C(=O)Cc2n[nH]c3c2cccc3)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O3/c1-26-10-8-17-20-19(27-23-17)13-5-4-9-24(12-13)18(25)11-16-14-6-2-3-7-15(14)21-22-16/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,21,22)
• InChIKey: QSTIMYHMZYWWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-3-yl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1H-indazol-3-yl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
• 别名: 3-(2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}-2-oxoethyl)-1H-indazole

理论计算性质

JChem

• Acid pKa: 11.712284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9537121
• LogD (pH = 7.4): 1.9536992
• Log P: 1.95372
• 摩尔折射率: 101.1005 cm^3
• 极化性: 38.860844 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.89
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5