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

• ChemBase编号: 313603
• 分子式: C22H20F3N3O
• 平均质量: 399.4089096
• 单一同位素质量: 399.15584694
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1cc(F)ccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cccc(c1)CCC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C22H20F3N3O/c23-15-4-1-3-14(9-15)7-8-22(29)27-20-5-2-6-21-19(20)13-26-28(21)18-11-16(24)10-17(25)12-18/h1,3-4,9-13,20H,2,5-8H2,(H,27,29)
• InChIKey: YFEYYHYHZJKJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-fluorophenyl)propanamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(3-fluorophenyl)propanamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.556694
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4634995
• LogD (pH = 7.4): 4.463579
• Log P: 4.46358
• 摩尔折射率: 104.5223 cm^3
• 极化性: 39.317833 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -7.13
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5