1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 688350
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cncc1)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C18H23N7O/c1-13(2)25-14(3)20-17(23-25)22-18(26)21-16(11-24-10-9-19-12-24)15-7-5-4-6-8-15/h4-10,12-13,16H,11H2,1-3H3,(H2,21,22,23,26)
• InChIKey: MBJYBJNJQYPNHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-[2-(imidazol-1-yl)-1-phenylethyl]-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.674455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5776763
• LogD (pH = 7.4): 2.0420601
• Log P: 2.108828
• 摩尔折射率: 112.3493 cm^3
• 极化性: 37.336754 Å^3
• 极化表面积: 89.66 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: 2
• Log P: 2.23
• LOG S: -3.69
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6