4-hydroxy-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 716797
• 分子式: C15H16N8O2
• 平均质量: 340.33994
• 单一同位素质量: 340.13962179
• SMILES: c1(C(=O)NC2Cc3c([nH]nc3)CC2)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C15H16N8O2/c24-14(20-10-1-2-12-9(3-10)4-18-22-12)11-5-17-13(21-15(11)25)6-23-8-16-7-19-23/h4-5,7-8,10H,1-3,6H2,(H,18,22)(H,20,24)(H,17,21,25)
• InChIKey: ITXJSTKVXDBSCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.778709
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.3854484
• LogD (pH = 7.4): 0.38559812
• Log P: 0.38577864
• 摩尔折射率: 101.8599 cm^3
• 极化性: 32.437603 Å^3
• 极化表面积: 134.5 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: 7
• 质子供体: 3
• Log P: -0.6
• LOG S: -2.48
• 极化表面积: 134.5 Å^2
• 可自由旋转的化学键: 4