3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase编号: 838678
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(oc(cc1)C)C(CNC(=O)Nc1cc(n2cnnc2)ccc1CC)N(C)C
• Canonical SMILES: CCc1ccc(cc1NC(=O)NCC(c1ccc(o1)C)N(C)C)n1cnnc1
• InChI: InChI=1S/C20H26N6O2/c1-5-15-7-8-16(26-12-22-23-13-26)10-17(15)24-20(27)21-11-18(25(3)4)19-9-6-14(2)28-19/h6-10,12-13,18H,5,11H2,1-4H3,(H2,21,24,27)
• InChIKey: GFURWKCQDNQDIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC传统名: 3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]urea
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-N'-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.438165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13508622
• LogD (pH = 7.4): 1.5294225
• Log P: 1.9244822
• 摩尔折射率: 122.1437 cm^3
• 极化性: 41.425903 Å^3
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.54
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 7