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

• ChemBase编号: 698292
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c12c(nn(c1CCC(C2)N(CCOC)C)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: COCCN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C20H27FN4O2/c1-24(10-11-27-3)15-8-9-18-16(12-15)19(23-25(18)2)20(26)22-13-14-6-4-5-7-17(14)21/h4-7,15H,8-13H2,1-3H3,(H,22,26)
• InChIKey: SSIPWKVBHCCTGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7228852
• LogD (pH = 7.4): 1.0116447
• Log P: 2.219848
• 摩尔折射率: 115.347 cm^3
• 极化性: 38.921745 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.167527

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.27
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6