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

• ChemBase编号: 616381
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: N1(C(=O)c2c(C1=O)ccc(NC(=O)NC(Cc1[nH]nc(c1)C)C)c2)C1CC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C19H21N5O3/c1-10(7-13-8-11(2)22-23-13)20-19(27)21-12-3-6-15-16(9-12)18(26)24(17(15)25)14-4-5-14/h3,6,8-10,14H,4-5,7H2,1-2H3,(H,22,23)(H2,20,21,27)
• InChIKey: RBRWARWBSHNNJR-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-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]urea
• IUPAC传统名: 3-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]urea
• 别名: N-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-N'-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.691869
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0657425
• LogD (pH = 7.4): 1.0670489
• Log P: 1.0670677
• 摩尔折射率: 101.9123 cm^3
• 极化性: 36.84874 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: 2.26
• LOG S: -3.81
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5