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

• ChemBase编号: 687428
• 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)NCc1c(ccc(c1)F)C)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cc(F)ccc1C)C(=O)N(C)C)C
• InChI: InChI=1S/C22H31FN4O/c1-14(2)13-27-20-9-8-18(11-19(20)21(25-27)22(28)26(4)5)24-12-16-10-17(23)7-6-15(16)3/h6-7,10,14,18,24H,8-9,11-13H2,1-5H3
• InChIKey: HNAJLAMSOKJQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-fluoro-2-methylphenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(5-fluoro-2-methylphenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(5-fluoro-2-methylbenzyl)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): 0.7400664
• LogD (pH = 7.4): 2.0245945
• Log P: 3.8651762
• 摩尔折射率: 122.6909 cm^3
• 极化性: 41.807392 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5