4-hydroxy-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 833605
• 分子式: C15H18N8O2
• 平均质量: 342.35582
• 单一同位素质量: 342.15527186
• SMILES: c1(C(=O)NC(Cc2[nH]nc(c2)C)C)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C15H18N8O2/c1-9(3-11-4-10(2)21-22-11)19-14(24)12-5-17-13(20-15(12)25)6-23-8-16-7-18-23/h4-5,7-9H,3,6H2,1-2H3,(H,19,24)(H,21,22)(H,17,20,25)
• InChIKey: RUKURNIJNDEBQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.780185
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.42731854
• LogD (pH = 7.4): 0.4286643
• Log P: 0.4288596
• 摩尔折射率: 103.2458 cm^3
• 极化性: 33.072754 Å^3
• 极化表面积: 134.5 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: 7
• 质子供体: 3
• Log P: -0.6
• LOG S: -2.49
• 极化表面积: 134.5 Å^2
• 可自由旋转的化学键: 6