3-{2-methyl-3-[2-(pyridin-4-yl)ethyl]indolizin-1-yl}-3-oxopropanenitrile

• ChemBase编号: 229098
• 分子式: C19H17N3O
• 平均质量: 303.35778
• 单一同位素质量: 303.13716218
• SMILES: c12n(c(c(c1C(=O)CC#N)C)CCc1ccncc1)cccc2
• Canonical SMILES: N#CCC(=O)c1c2ccccn2c(c1C)CCc1ccncc1
• InChI: InChI=1S/C19H17N3O/c1-14-16(6-5-15-8-11-21-12-9-15)22-13-3-2-4-17(22)19(14)18(23)7-10-20/h2-4,8-9,11-13H,5-7H2,1H3
• InChIKey: OCHLCSUDWUQNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-methyl-3-[2-(pyridin-4-yl)ethyl]indolizin-1-yl}-3-oxopropanenitrile
• IUPAC传统名: 3-{2-methyl-3-[2-(pyridin-4-yl)ethyl]indolizin-1-yl}-3-oxopropanenitrile
• 别名: 3-[2-Methyl-3-(2-pyridin-4-yl-ethyl)-indolizin-1-yl]-3-oxo-propionitrile

登记号

• MDL号: MFCD06660586
• PubChem SID: 164285008
• PubChem CID: 3331343

理论计算性质

• Acid pKa: 8.36712
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.397607
• LogD (pH = 7.4): 2.6626709
• Log P: 2.71379
• 摩尔折射率: 91.1209 cm^3
• 极化性: 34.27034 Å^3
• 极化表面积: 58.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%