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

• ChemBase编号: 774276
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC(CO)(C)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: OCC(NC1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C20H27FN4O2/c1-20(2,12-26)23-15-8-9-17-16(10-15)18(24-25(17)3)19(27)22-11-13-4-6-14(21)7-5-13/h4-7,15,23,26H,8-12H2,1-3H3,(H,22,27)
• InChIKey: LLIGGKFNZGKJOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.158008
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2537345
• LogD (pH = 7.4): -0.03394314
• Log P: 1.8908253
• 摩尔折射率: 114.3581 cm^3
• 极化性: 38.85135 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 3
• Log P: 1.9
• LOG S: -4.28
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6