4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide

• ChemBase编号: 42691
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1(c(=O)c(c([nH]1)C)CCCN1C(=O)c2c(C1=O)cccc2)C(=N)N
• Canonical SMILES: O=C1N(CCCc2c(C)[nH]n(c2=O)C(=N)N)C(=O)c2c1cccc2
• InChI: InChI=1S/C16H17N5O3/c1-9-10(15(24)21(19-9)16(17)18)7-4-8-20-13(22)11-5-2-3-6-12(11)14(20)23/h2-3,5-6,19H,4,7-8H2,1H3,(H3,17,18)
• InChIKey: DCBHTZNHGFXRNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide
• IUPAC传统名: 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-5-oxo-2H-pyrazole-1-carboximidamide
• 别名: 4-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propy l]-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carbox; 4-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carboximidamide

登记号

• MDL号: MFCD05668924
• PubChem SID: 162047454
• PubChem CID: 2764551

理论计算性质

• Acid pKa: 6.5211864
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.3463121
• LogD (pH = 7.4): -0.49044496
• Log P: -0.10086102
• 摩尔折射率: 109.7354 cm^3
• 极化性: 32.17848 Å^3
• 极化表面积: 119.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 236 - 237 °C; 236-237°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: > 95%; >95%