N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(4-fluorophenyl)formamido]propanamide

• ChemBase编号: 573971
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(cn(nc1)CC)CN(C(=O)CCNC(=O)c1ccc(cc1)F)CC
• Canonical SMILES: CCN(C(=O)CCNC(=O)c1ccc(cc1)F)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H23FN4O2/c1-3-22(12-14-11-21-23(4-2)13-14)17(24)9-10-20-18(25)15-5-7-16(19)8-6-15/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,20,25)
• InChIKey: ISJZTTZBJNOVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(4-fluorophenyl)formamido]propanamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)formamido]propanamide
• 别名: N-(3-{ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-3-oxopropyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4115433
• LogD (pH = 7.4): 1.4116178
• Log P: 1.4116187
• 摩尔折射率: 105.6623 cm^3
• 极化性: 35.12406 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.35
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8