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

• ChemBase编号: 569797
• 分子式: C22H28FN5O2
• 平均质量: 413.4884232
• 单一同位素质量: 413.22270338
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C(=O)C)CC1)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C22H28FN5O2/c1-15(29)27-9-11-28(12-10-27)18-7-8-20-19(13-18)21(25-26(20)2)22(30)24-14-16-3-5-17(23)6-4-16/h3-6,18H,7-14H2,1-2H3,(H,24,30)
• InChIKey: FLKALSYISMRZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(4-acetyl-1-piperazinyl)-N-(4-fluorobenzyl)-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): 0.1317034
• LogD (pH = 7.4): 1.26453
• Log P: 1.3408374
• 摩尔折射率: 124.6248 cm^3
• 极化性: 42.410145 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: 1.72
• LOG S: -4.1
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4