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

• ChemBase编号: 363641
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1c(C)cccc1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccc1F)CCc1ccccc1C
• InChI: InChI=1S/C23H24FN3O/c1-16-7-2-3-8-17(16)13-14-23(28)26-20-10-6-12-21-18(20)15-25-27(21)22-11-5-4-9-19(22)24/h2-5,7-9,11,15,20H,6,10,12-14H2,1H3,(H,26,28)
• InChIKey: LOVIRVVIKDJNDE-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]-3-(2-methylphenyl)propanamide
• IUPAC传统名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methylphenyl)propanamide
• 别名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.932873
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6915216
• LogD (pH = 7.4): 4.691597
• Log P: 4.691598
• 摩尔折射率: 109.1307 cm^3
• 极化性: 41.70641 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: 4.64
• LOG S: -6.61
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5