N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 562060
• 分子式: C24H23FN4O
• 平均质量: 402.4640232
• 单一同位素质量: 402.1855896
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCc1cc2c(c([nH]c2cc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C24H23FN4O/c1-14-19-12-15(6-11-20(19)27-22(14)16-7-9-17(25)10-8-16)13-26-24(30)23-18-4-2-3-5-21(18)28-29-23/h6-12,27H,2-5,13H2,1H3,(H,26,30)(H,28,29)
• InChIKey: QDRNMVMQGVNEAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.037359
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 5.000525
• LogD (pH = 7.4): 5.0005283
• Log P: 5.0005293
• 摩尔折射率: 116.8326 cm^3
• 极化性: 45.45008 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 4.43
• LOG S: -5.92
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4