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

• ChemBase编号: 474333
• 分子式: C15H18N8O2
• 平均质量: 342.35582
• 单一同位素质量: 342.15527186
• SMILES: c1(C(=O)NC(c2n(ncc2)C)CC)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C15H18N8O2/c1-3-11(12-4-5-18-22(12)2)20-14(24)10-6-17-13(21-15(10)25)7-23-9-16-8-19-23/h4-6,8-9,11H,3,7H2,1-2H3,(H,20,24)(H,17,21,25)
• InChIKey: OTBKKUYMFCKBEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.774929
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6835543
• LogD (pH = 7.4): 0.6836903
• Log P: 0.68387216
• 摩尔折射率: 113.5289 cm^3
• 极化性: 33.070526 Å^3
• 极化表面积: 123.64 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: 2
• Log P: -0.6
• LOG S: -2.49
• 极化表面积: 123.64 Å^2
• 可自由旋转的化学键: 6