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

• ChemBase编号: 820642
• 分子式: C25H28FN5O2S
• 平均质量: 481.5855232
• 单一同位素质量: 481.19477438
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C(=O)c2sccc2)CC1)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)C(=O)c1cccs1)C
• InChI: InChI=1S/C25H28FN5O2S/c1-29-21-9-8-19(30-10-12-31(13-11-30)25(33)22-3-2-14-34-22)15-20(21)23(28-29)24(32)27-16-17-4-6-18(26)7-5-17/h2-7,14,19H,8-13,15-16H2,1H3,(H,27,32)
• InChIKey: PDOVPMFMWSUKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-1-methyl-5-[4-(2-thienylcarbonyl)-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): 2.3287253
• LogD (pH = 7.4): 3.0812693
• Log P: 3.1078932
• 摩尔折射率: 142.1852 cm^3
• 极化性: 48.633247 Å^3
• 极化表面积: 70.47 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: 3.67
• LOG S: -6.38
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5