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

• ChemBase编号: 788207
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)NCC(c2oc(cc2)C)N(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnc([nH]1)C)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C19H24N6O2/c1-12-8-9-17(27-12)16(25(3)4)11-20-19(26)22-15-7-5-6-14(10-15)18-21-13(2)23-24-18/h5-10,16H,11H2,1-4H3,(H2,20,22,26)(H,21,23,24)
• InChIKey: NHXWOQJUZKRXMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.568041
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.82853794
• LogD (pH = 7.4): 0.8184022
• Log P: 1.2326927
• 摩尔折射率: 117.0502 cm^3
• 极化性: 39.584423 Å^3
• 极化表面积: 99.08 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: 3
• Log P: 1.63
• LOG S: -3.28
• 极化表面积: 99.08 Å^2
• 可自由旋转的化学键: 6