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

• ChemBase编号: 551540
• 分子式: C17H31N7O2
• 平均质量: 365.47374
• 单一同位素质量: 365.25392327
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC(=O)N(C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CNC(=O)N(C)C)CN(C)C
• InChI: InChI=1S/C17H31N7O2/c1-6-24-14(12-21(2)3)19-20-16(24)13-7-9-23(10-8-13)15(25)11-18-17(26)22(4)5/h13H,6-12H2,1-5H3,(H,18,26)
• InChIKey: JWPQJYIHRALEFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.523789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.700113
• LogD (pH = 7.4): -1.7163328
• Log P: -1.6655204
• 摩尔折射率: 102.4558 cm^3
• 极化性: 38.19952 Å^3
• 极化表面积: 86.6 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: 1
• Log P: -0.12
• LOG S: -3.07
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 6