N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 776988
• 分子式: C20H19F2N5O
• 平均质量: 383.3945664
• 单一同位素质量: 383.15576669
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1nccnc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCc1cnccn1
• InChI: InChI=1S/C20H19F2N5O/c21-13-4-6-19(16(22)10-13)27-18-3-1-2-17(15(18)12-25-27)26-20(28)7-5-14-11-23-8-9-24-14/h4,6,8-12,17H,1-3,5,7H2,(H,26,28)
• InChIKey: QZCHLQWUJMTREY-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]-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(pyrazin-2-yl)propanamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.72438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7593688
• LogD (pH = 7.4): 1.7594482
• Log P: 1.7594494
• 摩尔折射率: 99.5683 cm^3
• 极化性: 37.8718 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.51
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5