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

• ChemBase编号: 552642
• 分子式: C21H26FN5O2
• 平均质量: 399.4618432
• 单一同位素质量: 399.20705332
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C=O)CC1)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=CN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN5O2/c1-25-19-7-6-17(27-10-8-26(14-28)9-11-27)12-18(19)20(24-25)21(29)23-13-15-2-4-16(22)5-3-15/h2-5,14,17H,6-13H2,1H3,(H,23,29)
• InChIKey: PDIGLNSKYZNMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-5-(4-formylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-5-(4-formylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-5-(4-formyl-1-piperazinyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.271832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13760287
• LogD (pH = 7.4): 1.2247707
• Log P: 1.2921387
• 摩尔折射率: 120.1343 cm^3
• 极化性: 40.57736 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.58
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4