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

• ChemBase编号: 695033
• 分子式: C21H24FN5O2
• 平均质量: 397.4459632
• 单一同位素质量: 397.19140325
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1onc(c1)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: Cc1noc(c1)CNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C21H24FN5O2/c1-13-9-16(29-26-13)12-23-15-7-8-19-17(10-15)20(25-27(19)2)21(28)24-11-14-5-3-4-6-18(14)22/h3-6,9,15,23H,7-8,10-12H2,1-2H3,(H,24,28)
• InChIKey: ALTJCMSZVLAHEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.30386102
• LogD (pH = 7.4): 1.4188694
• Log P: 2.0241654
• 摩尔折射率: 119.5324 cm^3
• 极化性: 40.070545 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.16769
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 1.94
• LOG S: -5.34
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6