N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(4-fluorophenyl)formamido]-N-methylpropanamide

• ChemBase编号: 321209
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1c(cc([nH]1)CN(C(=O)CCNC(=O)c1ccc(cc1)F)C)C(C)(C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H25FN4O2/c1-19(2,3)16-11-15(22-23-16)12-24(4)17(25)9-10-21-18(26)13-5-7-14(20)8-6-13/h5-8,11H,9-10,12H2,1-4H3,(H,21,26)(H,22,23)
• InChIKey: VUEKYVISSUTQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(4-fluorophenyl)formamido]-N-methylpropanamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-[(4-fluorophenyl)formamido]-N-methylpropanamide
• 别名: N-{3-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]-3-oxopropyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.252255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4246721
• LogD (pH = 7.4): 2.4252274
• Log P: 2.4252346
• 摩尔折射率: 99.1205 cm^3
• 极化性: 36.95684 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.42
• LOG S: -3.9
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7