5-[1-(3,4-dimethylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 383970
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(c(cc1)C)C)c1c(=O)[nH]cnc1
• Canonical SMILES: CC(Cc1nn(c(n1)c1cnc[nH]c1=O)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C18H21N5O/c1-11(2)7-16-21-17(15-9-19-10-20-18(15)24)23(22-16)14-6-5-12(3)13(4)8-14/h5-6,8-11H,7H2,1-4H3,(H,19,20,24)
• InChIKey: JBWWYXRKRXRFKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,4-dimethylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(3,4-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-3H-pyrimidin-4-one
• 别名: 5-[1-(3,4-dimethylphenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.206842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1664476
• LogD (pH = 7.4): 4.160394
• Log P: 4.1665344
• 摩尔折射率: 94.8076 cm^3
• 极化性: 35.737926 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.4
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4