3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 780954
• 分子式: C13H22N6O2
• 平均质量: 294.35278
• 单一同位素质量: 294.18042397
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCCN1C(=O)CCC1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCCN1CCCC1=O
• InChI: InChI=1S/C13H22N6O2/c1-9(2)19-10(3)15-12(17-19)16-13(21)14-6-8-18-7-4-5-11(18)20/h9H,4-8H2,1-3H3,(H2,14,16,17,21)
• InChIKey: PWZQXWVLSSCCSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.689139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10979798
• LogD (pH = 7.4): -0.109818526
• Log P: -0.109797314
• 摩尔折射率: 91.3116 cm^3
• 极化性: 29.26088 Å^3
• 极化表面积: 92.15 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: 2
• Log P: 0.76
• LOG S: -1.99
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5