N-[5-({[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]carbamoyl}amino)-2-fluorophenyl]acetamide

• ChemBase编号: 746345
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1ccc(c(c1)NC(=O)C)F
• InChI: InChI=1S/C18H24FN5O2/c1-5-15-11(2)23-24(12(15)3)9-8-20-18(26)22-14-6-7-16(19)17(10-14)21-13(4)25/h6-7,10H,5,8-9H2,1-4H3,(H,21,25)(H2,20,22,26)
• InChIKey: JYKGIRHLLWCETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]carbamoyl}amino)-2-fluorophenyl]acetamide
• IUPAC传统名: N-[5-({[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]carbamoyl}amino)-2-fluorophenyl]acetamide
• 别名: N-{5-[({[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}carbonyl)amino]-2-fluorophenyl}acetamide

理论计算性质

Provided by Chembridge

• LOG S: -4.32
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3
• Log P: 2.91

JChem

• 摩尔折射率: 111.9496 cm^3
• 极化性: 36.317074 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.919535
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9974681
• LogD (pH = 7.4): 1.9999571
• Log P: 2.0000014