N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 697621
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12n(c(cc(n1)C(=O)N[C@@H]1c3c(C[C@@H]1O)cccc3)C(C)C)ncn2
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1cc(C(C)C)n3c(n1)ncn3)cccc2
• InChI: InChI=1S/C18H19N5O2/c1-10(2)14-8-13(21-18-19-9-20-23(14)18)17(25)22-16-12-6-4-3-5-11(12)7-15(16)24/h3-6,8-10,15-16,24H,7H2,1-2H3,(H,22,25)/t15-,16+/m0/s1
• InChIKey: HSENGQKVDVSQLW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.810294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9535689
• LogD (pH = 7.4): 1.9535694
• Log P: 1.9535695
• 摩尔折射率: 104.9082 cm^3
• 极化性: 34.83276 Å^3
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.3
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 3