3-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-5-yl]-1-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 778110
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)NC(=O)NCCn1nccc1)CC1OCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)N(C2=O)CC1CCCO1)NCCn1cccn1
• InChI: InChI=1S/C19H21N5O4/c25-17-15-5-4-13(22-19(27)20-7-9-23-8-2-6-21-23)11-16(15)18(26)24(17)12-14-3-1-10-28-14/h2,4-6,8,11,14H,1,3,7,9-10,12H2,(H2,20,22,27)
• InChIKey: MXOGIFHTOYPFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-5-yl]-1-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1-[2-(pyrazol-1-yl)ethyl]urea
• 别名: N-[1,3-dioxo-2-(tetrahydrofuran-2-ylmethyl)-2,3-dihydro-1H-isoindol-5-yl]-N'-[2-(1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.708006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69297725
• LogD (pH = 7.4): 0.69310623
• Log P: 0.69311
• 摩尔折射率: 113.895 cm^3
• 极化性: 37.659363 Å^3
• 极化表面积: 105.56 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.9
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6