N-[3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-4-fluorophenyl]propanamide

• ChemBase编号: 352421
• 分子式: C16H20FN5O2
• 平均质量: 333.3607032
• 单一同位素质量: 333.16010313
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Nc1cc(NC(=O)CC)ccc1F
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)NCc1c(C)n[nH]c1C)F
• InChI: InChI=1S/C16H20FN5O2/c1-4-15(23)19-11-5-6-13(17)14(7-11)20-16(24)18-8-12-9(2)21-22-10(12)3/h5-7H,4,8H2,1-3H3,(H,19,23)(H,21,22)(H2,18,20,24)
• InChIKey: SSAHLIKZGSBHSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-4-fluorophenyl]propanamide
• IUPAC传统名: N-[3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-4-fluorophenyl]propanamide
• 别名: N-{3-[({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]-4-fluorophenyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.391644
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.538797
• LogD (pH = 7.4): 1.5415457
• Log P: 1.5416235
• 摩尔折射率: 92.2419 cm^3
• 极化性: 32.730854 Å^3
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.15
• LOG S: -3.47
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 5