N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase编号: 388778
• 分子式: C20H18FN7O
• 平均质量: 391.4016232
• 单一同位素质量: 391.15568645
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cn3c(ncn3)nc1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccc1F)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C20H18FN7O/c21-15-4-1-2-6-18(15)28-17-7-3-5-16(14(17)10-24-28)26-19(29)8-13-9-22-20-23-12-25-27(20)11-13/h1-2,4,6,9-12,16H,3,5,7-8H2,(H,26,29)
• InChIKey: WDECCCXRLBAJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC传统名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• 别名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.237254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9728374
• LogD (pH = 7.4): 1.9729134
• Log P: 1.9729145
• 摩尔折射率: 117.0354 cm^3
• 极化性: 39.33511 Å^3
• 极化表面积: 90.0 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: 1
• Log P: 1.62
• LOG S: -5.12
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4