N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 629826
• 分子式: C23H20FN5O
• 平均质量: 401.4362032
• 单一同位素质量: 401.16518851
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(c3ncc[nH]3)cccc1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C23H20FN5O/c24-18-8-3-4-10-21(18)29-20-11-5-9-19(17(20)14-27-29)28-23(30)16-7-2-1-6-15(16)22-25-12-13-26-22/h1-4,6-8,10,12-14,19H,5,9,11H2,(H,25,26)(H,28,30)
• InChIKey: SCTXPBKQOSRVAE-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]-2-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(1H-imidazol-2-yl)benzamide
• 别名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.355134
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0935724
• LogD (pH = 7.4): 3.6407652
• Log P: 3.6597426
• 摩尔折射率: 123.4935 cm^3
• 极化性: 43.124714 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.59
• LOG S: -6.62
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4