1-{2-[5-(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 701132
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c2nc(no2)CCN2C(=O)CCC2)c2c(n[nH]1)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)c1onc(n1)CCN1CCCC1=O
• InChI: InChI=1S/C16H21N5O2/c1-10-4-5-12-11(9-10)15(19-18-12)16-17-13(20-23-16)6-8-21-7-2-3-14(21)22/h10H,2-9H2,1H3,(H,18,19)
• InChIKey: WTIUIUZMFYZMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[5-(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[5-(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 9.709387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7221824
• LogD (pH = 7.4): 1.7201926
• Log P: 1.7222582
• 摩尔折射率: 96.8669 cm^3
• 极化性: 32.417126 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.41
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4