5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

• ChemBase编号: 497890
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: C(=O)(c1c(nc(nc1)Cn1ncnc1)O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C16H20N6O2/c1-2-3-5-12-6-4-7-22(12)16(24)13-8-18-14(20-15(13)23)9-21-11-17-10-19-21/h4,6,8,10-12H,2-3,5,7,9H2,1H3,(H,18,20,23)
• InChIKey: QRSZSMIBBQQLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• IUPAC传统名: 5-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• 别名: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.761841
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1840408
• LogD (pH = 7.4): 2.18407
• Log P: 2.1842563
• 摩尔折射率: 102.5837 cm^3
• 极化性: 33.08594 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.96
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6