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

• ChemBase编号: 642602
• 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)NCc1cc(n[nH]1)C(C)(C)C)C1CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C20H23N5O3/c1-20(2,3)16-9-12(23-24-16)10-21-19(28)22-11-4-7-14-15(8-11)18(27)25(17(14)26)13-5-6-13/h4,7-9,13H,5-6,10H2,1-3H3,(H,23,24)(H2,21,22,28)
• InChIKey: WCMQODVTSVPFPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.672774
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3895063
• LogD (pH = 7.4): 2.3900602
• Log P: 2.3900695
• 摩尔折射率: 106.3305 cm^3
• 极化性: 38.67803 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.73
• LOG S: -4.31
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5