5-[(furan-2-ylmethyl)amino]-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 343744
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1occc1)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccco1)C)NCCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-26-20-10-9-17(24-15-18-8-5-13-28-18)14-19(20)21(25-26)22(27)23-12-11-16-6-3-2-4-7-16/h2-8,13,17,24H,9-12,14-15H2,1H3,(H,23,27)
• InChIKey: JQUSYUWOFHKWMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(furan-2-ylmethyl)amino]-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(furan-2-ylmethyl)amino]-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2-furylmethyl)amino]-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.291592
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21037434
• LogD (pH = 7.4): 1.9378201
• Log P: 2.8144546
• 摩尔折射率: 120.5509 cm^3
• 极化性: 41.32027 Å^3
• 极化表面积: 72.09 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: 2.85
• LOG S: -5.16
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 7