1-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 420397
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: N1(C(=O)CC(C1)NC(=O)Nc1nnn(c1)CCC)c1c(OC)cccc1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NC1CC(=O)N(C1)c1ccccc1OC
• InChI: InChI=1S/C17H22N6O3/c1-3-8-22-11-15(20-21-22)19-17(25)18-12-9-16(24)23(10-12)13-6-4-5-7-14(13)26-2/h4-7,11-12H,3,8-10H2,1-2H3,(H2,18,19,25)
• InChIKey: JZGOSLJTIZRUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 1-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(1-propyl-1,2,3-triazol-4-yl)urea
• 别名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.914018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3657919
• LogD (pH = 7.4): 1.3656673
• Log P: 1.3657937
• 摩尔折射率: 107.6825 cm^3
• 极化性: 35.903965 Å^3
• 极化表面积: 101.38 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: 0.82
• LOG S: -2.51
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6