[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]urea

• ChemBase编号: 675064
• 分子式: C15H27N7O2
• 平均质量: 337.42058
• 单一同位素质量: 337.22262314
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC(=O)N)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CNC(=O)N)CN(C)C
• InChI: InChI=1S/C15H27N7O2/c1-4-22-12(10-20(2)3)18-19-14(22)11-5-7-21(8-6-11)13(23)9-17-15(16)24/h11H,4-10H2,1-3H3,(H3,16,17,24)
• InChIKey: UDATZUOSXHNCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]urea
• IUPAC传统名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethylurea
• 别名: N-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.451137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1474652
• LogD (pH = 7.4): -2.1636848
• Log P: -2.1128726
• 摩尔折射率: 92.6624 cm^3
• 极化性: 34.535076 Å^3
• 极化表面积: 109.38 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: -1.14
• LOG S: -2.0
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 6