N-[2-fluoro-5-({[3-(4-methyl-1H-pyrazol-1-yl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide

• ChemBase编号: 659985
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: n1n(cc(c1)C)CCCNC(=O)Nc1cc(NC(=O)C(C)C)c(cc1)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C(C)C)F)NCCCn1ncc(c1)C
• InChI: InChI=1S/C18H24FN5O2/c1-12(2)17(25)23-16-9-14(5-6-15(16)19)22-18(26)20-7-4-8-24-11-13(3)10-21-24/h5-6,9-12H,4,7-8H2,1-3H3,(H,23,25)(H2,20,22,26)
• InChIKey: KGSFDMFGCHGKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-({[3-(4-methyl-1H-pyrazol-1-yl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• IUPAC传统名: N-[2-fluoro-5-({[3-(4-methylpyrazol-1-yl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• 别名: N-{2-fluoro-5-[({[3-(4-methyl-1H-pyrazol-1-yl)propyl]amino}carbonyl)amino]phenyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.748069
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.527859
• LogD (pH = 7.4): 2.5279632
• Log P: 2.5279832
• 摩尔折射率: 111.6742 cm^3
• 极化性: 36.470383 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 2.55
• LOG S: -4.01
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7