1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylurea

• ChemBase编号: 461662
• 分子式: C16H20F3N5O3
• 平均质量: 387.3569096
• 单一同位素质量: 387.15182419
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)Nc1cc(C(F)(F)F)cc(c1)OC)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)Nc1cc(OC)cc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H20F3N5O3/c1-23(9-14-22-20-10-24(14)4-5-26-2)15(25)21-12-6-11(16(17,18)19)7-13(8-12)27-3/h6-8,10H,4-5,9H2,1-3H3,(H,21,25)
• InChIKey: HRTFVIFQCYOWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylurea
• IUPAC传统名: 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-3-methylurea
• 别名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.778294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9402448
• LogD (pH = 7.4): 0.9403553
• Log P: 0.94035846
• 摩尔折射率: 94.8788 cm^3
• 极化性: 33.678776 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.24
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8