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

• ChemBase编号: 413593
• 分子式: C20H17F2N7O
• 平均质量: 409.3920864
• 单一同位素质量: 409.14626464
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cn3c(ncn3)nc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C20H17F2N7O/c21-13-4-5-18(15(22)7-13)29-17-3-1-2-16(14(17)9-25-29)27-19(30)6-12-8-23-20-24-11-26-28(20)10-12/h4-5,7-11,16H,1-3,6H2,(H,27,30)
• InChIKey: QGHOHWDONNDDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• 别名: N-[1-(2,4-difluorophenyl)-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: 13.636893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1155393
• LogD (pH = 7.4): 2.1156151
• Log P: 2.1156163
• 摩尔折射率: 117.2518 cm^3
• 极化性: 39.07048 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: 1.83
• LOG S: -5.48
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4