1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-[2-(morpholin-4-yl)ethyl]urea

• ChemBase编号: 825604
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1nc([nH]c1Cc1ccc(NC(=O)NCCN2CCOCC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)NCCN1CCOCC1
• InChI: InChI=1S/C17H24N6O2/c1-13-19-16(22-21-13)12-14-2-4-15(5-3-14)20-17(24)18-6-7-23-8-10-25-11-9-23/h2-5H,6-12H2,1H3,(H2,18,20,24)(H,19,21,22)
• InChIKey: CJMZIZSSRDFOIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.242217
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.85718673
• LogD (pH = 7.4): -0.12273838
• Log P: -0.09722161
• 摩尔折射率: 98.3623 cm^3
• 极化性: 36.11701 Å^3
• 极化表面积: 95.17 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: -0.05
• LOG S: -2.98
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 6