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

• ChemBase编号: 394177
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(cc1)OC)C(=O)NCc1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)CNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C24H27FN4O2/c1-29-22-12-9-18(26-14-16-7-10-19(31-2)11-8-16)13-20(22)23(28-29)24(30)27-15-17-5-3-4-6-21(17)25/h3-8,10-11,18,26H,9,12-15H2,1-2H3,(H,27,30)
• InChIKey: QLCORQXZGFBTGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.167699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30156702
• LogD (pH = 7.4): 1.5045537
• Log P: 3.4505775
• 摩尔折射率: 130.0846 cm^3
• 极化性: 44.790157 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 3.61
• LOG S: -5.68
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6