3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]urea

• ChemBase编号: 596373
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)NC(=O)NCCCn1nc(cc1C)C)C1CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C20H23N5O3/c1-12-10-13(2)24(23-12)9-3-8-21-20(28)22-14-4-7-16-17(11-14)19(27)25(18(16)26)15-5-6-15/h4,7,10-11,15H,3,5-6,8-9H2,1-2H3,(H2,21,22,28)
• InChIKey: KOTWVWIFVQYCQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]urea
• IUPAC传统名: 3-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
• 别名: N-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-N'-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.716029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1279173
• LogD (pH = 7.4): 1.130936
• Log P: 1.1309767
• 摩尔折射率: 117.4581 cm^3
• 极化性: 38.60542 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.17
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6