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

• ChemBase编号: 719024
• 分子式: C28H34FN5O
• 平均质量: 475.6008632
• 单一同位素质量: 475.27473895
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCN(Cc2ccccc2)CC1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(CC2)NC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C28H34FN5O/c1-33-26-12-11-24(31-23-13-15-34(16-14-23)19-21-5-3-2-4-6-21)17-25(26)27(32-33)28(35)30-18-20-7-9-22(29)10-8-20/h2-10,23-24,31H,11-19H2,1H3,(H,30,35)
• InChIKey: ARUDGTWDJIUVPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4074459
• LogD (pH = 7.4): 0.83045846
• Log P: 3.6350548
• 摩尔折射率: 149.0725 cm^3
• 极化性: 52.267883 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.88
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7