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

• ChemBase编号: 731742
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(CO)(C)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: OCC(CNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C21H29FN4O2/c1-21(2,13-27)12-24-16-8-9-18-17(10-16)19(25-26(18)3)20(28)23-11-14-4-6-15(22)7-5-14/h4-7,16,24,27H,8-13H2,1-3H3,(H,23,28)
• InChIKey: MTYIIFBXDFDNFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.210379
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.94488347
• LogD (pH = 7.4): 0.16433859
• Log P: 2.2253084
• 摩尔折射率: 118.9258 cm^3
• 极化性: 40.686234 Å^3
• 极化表面积: 79.18 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: 3
• Log P: 2.29
• LOG S: -4.7
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7