5-{[2-(4-fluorophenyl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 486583
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCc1ccc(F)cc1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCc1ccc(cc1)F)C(=O)N(C)C)C
• InChI: InChI=1S/C22H31FN4O/c1-15(2)14-27-20-10-9-18(13-19(20)21(25-27)22(28)26(3)4)24-12-11-16-5-7-17(23)8-6-16/h5-8,15,18,24H,9-14H2,1-4H3
• InChIKey: HKFGUJRJSVONKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-fluorophenyl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[2-(4-fluorophenyl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[2-(4-fluorophenyl)ethyl]amino}-1-isobutyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43370658
• LogD (pH = 7.4): 1.2850628
• Log P: 3.640416
• 摩尔折射率: 122.4047 cm^3
• 极化性: 41.81015 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.4
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6