3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

• ChemBase编号: 399677
• 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(NC(=O)N(CCCc1cn(nc1)C)C)c2)C1CC1
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C20H23N5O3/c1-23(9-3-4-13-11-21-24(2)12-13)20(28)22-14-5-8-16-17(10-14)19(27)25(18(16)26)15-6-7-15/h5,8,10-12,15H,3-4,6-7,9H2,1-2H3,(H,22,28)
• InChIKey: YEOOLECZEIQJOB-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-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea
• IUPAC传统名: 3-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea
• 别名: N'-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.58968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6196396
• LogD (pH = 7.4): 1.6197397
• Log P: 1.6197437
• 摩尔折射率: 117.6278 cm^3
• 极化性: 38.679726 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 1.61
• LOG S: -3.36
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6