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

• ChemBase编号: 535138
• 分子式: C23H32FN5O
• 平均质量: 413.5314832
• 单一同位素质量: 413.25908889
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)C(C)C)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: CC(N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C23H32FN5O/c1-16(2)28-10-12-29(13-11-28)18-8-9-21-19(14-18)22(26-27(21)3)23(30)25-15-17-6-4-5-7-20(17)24/h4-7,16,18H,8-15H2,1-3H3,(H,25,30)
• InChIKey: STUDFYQKNSEBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-1-methyl-5-[4-(propan-2-yl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-5-(4-isopropylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-fluorobenzyl)-5-(4-isopropyl-1-piperazinyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.16752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06331494
• LogD (pH = 7.4): 1.6700552
• Log P: 2.887326
• 摩尔折射率: 129.521 cm^3
• 极化性: 44.526688 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.43
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4