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

• ChemBase编号: 487145
• 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)CCC)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: CCCN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C23H32FN5O/c1-3-10-28-11-13-29(14-12-28)18-8-9-21-19(15-18)22(26-27(21)2)23(30)25-16-17-6-4-5-7-20(17)24/h4-7,18H,3,8-16H2,1-2H3,(H,25,30)
• InChIKey: CVVXKGSSDZJBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-1-methyl-5-(4-propylpiperazin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-1-methyl-5-(4-propylpiperazin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-fluorobenzyl)-1-methyl-5-(4-propyl-1-piperazinyl)-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): 0.03602054
• LogD (pH = 7.4): 1.7669346
• Log P: 2.9932735
• 摩尔折射率: 129.6262 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.47
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4