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

• ChemBase编号: 414580
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: N1(C(=O)c2c(C1=O)ccc(NC(=O)NC(c1n(cnn1)CCC)C)c2)C1CC1
• Canonical SMILES: CCCn1cnnc1C(NC(=O)Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1)C
• InChI: InChI=1S/C19H22N6O3/c1-3-8-24-10-20-23-16(24)11(2)21-19(28)22-12-4-7-14-15(9-12)18(27)25(17(14)26)13-5-6-13/h4,7,9-11,13H,3,5-6,8H2,1-2H3,(H2,21,22,28)
• InChIKey: IBUFFPKEXGRCPE-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-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 3-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-1-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-N'-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.654331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9008815
• LogD (pH = 7.4): 0.90098935
• Log P: 0.9009931
• 摩尔折射率: 105.6329 cm^3
• 极化性: 37.84333 Å^3
• 极化表面积: 109.22 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: 1.89
• LOG S: -3.6
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 6