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

• ChemBase编号: 724309
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCC1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H26N6O2/c1-10(2)21-11(3)17-14(19-21)18-15(23)16-9-13-5-7-20(8-6-13)12(4)22/h10,13H,5-9H2,1-4H3,(H2,16,18,19,23)
• InChIKey: QEGKMYCHMCDCMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.690822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13196138
• LogD (pH = 7.4): 0.13194095
• Log P: 0.13196208
• 摩尔折射率: 100.6663 cm^3
• 极化性: 32.918415 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.95
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4