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

• ChemBase编号: 452912
• 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)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)C1CCCC1)C)NCc1ccccc1F
• InChI: InChI=1S/C25H34FN5O/c1-29-23-11-10-20(31-14-12-30(13-15-31)19-7-3-4-8-19)16-21(23)24(28-29)25(32)27-17-18-6-2-5-9-22(18)26/h2,5-6,9,19-20H,3-4,7-8,10-17H2,1H3,(H,27,32)
• InChIKey: RMTFXKNMUDERAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclopentylpiperazin-1-yl)-N-[(2-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(4-cyclopentylpiperazin-1-yl)-N-[(2-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(4-cyclopentyl-1-piperazinyl)-N-(2-fluorobenzyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1675205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27167955
• LogD (pH = 7.4): 1.8699688
• Log P: 3.4686449
• 摩尔折射率: 136.7668 cm^3
• 极化性: 47.47997 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: -5.25
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5