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

• ChemBase编号: 857243
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)C)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: CN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H28FN5O/c1-25-9-11-27(12-10-25)17-7-8-19-18(13-17)20(24-26(19)2)21(28)23-14-15-3-5-16(22)6-4-15/h3-6,17H,7-14H2,1-2H3,(H,23,28)
• InChIKey: SZZMNZXXSCCDME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1-methyl-5-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1-methyl-5-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-1-methyl-5-(4-methyl-1-piperazinyl)-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): -0.48325756
• LogD (pH = 7.4): 1.2908055
• Log P: 2.113943
• 摩尔折射率: 120.3536 cm^3
• 极化性: 40.85113 Å^3
• 极化表面积: 53.4 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: 1.35
• LOG S: -3.87
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4