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

• ChemBase编号: 747746
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N7O/c1-13(2)26-14(3)22-18(25-26)24-19(27)21-12-10-17-20-11-9-16(23-17)15-7-5-4-6-8-15/h4-9,11,13H,10,12H2,1-3H3,(H2,21,24,25,27)
• InChIKey: NSYLMHLFPVAVEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.690561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.021098
• LogD (pH = 7.4): 3.021126
• Log P: 3.0211482
• 摩尔折射率: 116.3772 cm^3
• 极化性: 40.074516 Å^3
• 极化表面积: 97.62 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: 2.57
• LOG S: -4.06
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6