N-[(4-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: 790652
• 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)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(CC2)NCc1onc(c1)C)C
• InChI: InChI=1S/C21H24FN5O2/c1-13-9-17(29-26-13)12-23-16-7-8-19-18(10-16)20(25-27(19)2)21(28)24-11-14-3-5-15(22)6-4-14/h3-6,9,16,23H,7-8,10-12H2,1-2H3,(H,24,28)
• InChIKey: FSVFDMGVAONZMS-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 14.272006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3038615
• LogD (pH = 7.4): 1.4188689
• Log P: 2.0241654
• 摩尔折射率: 119.5324 cm^3
• 极化性: 40.070686 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.94
• LOG S: -5.48
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6