3-methyl-3-[3-(oxolan-2-yl)propyl]-1-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase编号: 841996
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c2cc(NC(=O)N(CCCC3OCCC3)C)ccc2)cnnc1
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H23N5O2/c1-21(9-3-7-16-8-4-10-24-16)17(23)20-14-5-2-6-15(11-14)22-12-18-19-13-22/h2,5-6,11-13,16H,3-4,7-10H2,1H3,(H,20,23)
• InChIKey: HTHUGTGWIKFKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[3-(oxolan-2-yl)propyl]-1-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC传统名: 3-methyl-3-[3-(oxolan-2-yl)propyl]-1-[3-(1,2,4-triazol-4-yl)phenyl]urea
• 别名: N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]-N'-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.245064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1232513
• LogD (pH = 7.4): 1.1233847
• Log P: 1.1233871
• 摩尔折射率: 105.3204 cm^3
• 极化性: 35.407265 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.33
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6