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

• ChemBase编号: 608770
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCC1CN(C(=O)C1)C(C)(C)C
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCC1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C16H28N6O2/c1-10(2)22-11(3)18-14(20-22)19-15(24)17-8-12-7-13(23)21(9-12)16(4,5)6/h10,12H,7-9H2,1-6H3,(H2,17,19,20,24)
• InChIKey: CYLVEDJYRZHNMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.690728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60411453
• LogD (pH = 7.4): 0.60409415
• Log P: 0.6041153
• 摩尔折射率: 105.1264 cm^3
• 极化性: 34.74959 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: 0.63
• LOG S: -2.19
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5