3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)urea

• ChemBase编号: 733246
• 分子式: C10H16N6O2
• 平均质量: 252.27304
• 单一同位素质量: 252.13347378
• SMILES: n1c(nn(c1C)C)NC(=O)NC1CC(=O)N(C1)C
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NC1CC(=O)N(C1)C
• InChI: InChI=1S/C10H16N6O2/c1-6-11-9(14-16(6)3)13-10(18)12-7-4-8(17)15(2)5-7/h7H,4-5H2,1-3H3,(H2,12,13,14,18)
• InChIKey: QKJRNPPRVJBXLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.683382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1120751
• LogD (pH = 7.4): -1.112096
• Log P: -1.1120744
• 摩尔折射率: 77.0594 cm^3
• 极化性: 23.791178 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -2.61
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 2