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

• ChemBase编号: 723395
• 分子式: C25H34FN5O
• 平均质量: 439.5687632
• 单一同位素质量: 439.27473895
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)C1CCCC1)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C25H34FN5O/c1-29-23-11-10-21(31-14-12-30(13-15-31)20-4-2-3-5-20)16-22(23)24(28-29)25(32)27-17-18-6-8-19(26)9-7-18/h6-9,20-21H,2-5,10-17H2,1H3,(H,27,32)
• InChIKey: QHJPIYQAEKSURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclopentylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(4-cyclopentylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(4-cyclopentyl-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: 14.271834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2716795
• LogD (pH = 7.4): 1.8699688
• Log P: 3.4686449
• 摩尔折射率: 136.7668 cm^3
• 极化性: 47.480114 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: 2.73
• LOG S: -5.39
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5