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

• ChemBase编号: 598966
• 分子式: C21H19F2N3O2
• 平均质量: 383.3912664
• 单一同位素质量: 383.1445333
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(OC)cccc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: COc1ccccc1C(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C21H19F2N3O2/c1-28-20-8-3-2-5-14(20)21(27)25-17-6-4-7-18-15(17)12-24-26(18)19-10-9-13(22)11-16(19)23/h2-3,5,8-12,17H,4,6-7H2,1H3,(H,25,27)
• InChIKey: LTYUEFKRHZWGAC-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-methoxybenzamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxybenzamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.132059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.738397
• LogD (pH = 7.4): 3.738472
• Log P: 3.738473
• 摩尔折射率: 102.1167 cm^3
• 极化性: 38.267277 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -6.25
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3