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

• ChemBase编号: 378755
• 分子式: C23H22FN3O
• 平均质量: 375.4386832
• 单一同位素质量: 375.17469056
• SMILES: n1(c2c(cn1)C(NC(=O)C1(CC1)c1ccccc1)CCC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc2c1CCCC2NC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C23H22FN3O/c24-18-9-4-5-11-21(18)27-20-12-6-10-19(17(20)15-25-27)26-22(28)23(13-14-23)16-7-2-1-3-8-16/h1-5,7-9,11,15,19H,6,10,12-14H2,(H,26,28)
• InChIKey: RMICGRLIMZEXSA-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]-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylcyclopropane-1-carboxamide
• 别名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.503079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3688064
• LogD (pH = 7.4): 4.368881
• Log P: 4.368882
• 摩尔折射率: 106.7618 cm^3
• 极化性: 41.05216 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -6.36
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4