1-[4-(morpholin-4-ylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase编号: 488971
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: C(=O)(NC(Cn1ncnc1)C)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: CC(Cn1ncnc1)NC(=O)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C17H24N6O2/c1-14(10-23-13-18-12-19-23)20-17(24)21-16-4-2-15(3-5-16)11-22-6-8-25-9-7-22/h2-5,12-14H,6-11H2,1H3,(H2,20,21,24)
• InChIKey: AJGWIBGOAZCOFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholin-4-ylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
• IUPAC传统名: 1-[4-(morpholin-4-ylmethyl)phenyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
• 别名: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.537749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5719346
• LogD (pH = 7.4): 0.6782517
• Log P: 0.78361934
• 摩尔折射率: 108.6969 cm^3
• 极化性: 36.25977 Å^3
• 极化表面积: 84.31 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: -0.36
• LOG S: -2.71
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6