3-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}-N-phenylpropanamide

• ChemBase编号: 441457
• 分子式: C15H14ClF3N4O2
• 平均质量: 374.7454696
• 单一同位素质量: 374.07573805
• SMILES: c1(c(c(n(n1)C)C(=O)NCCC(=O)Nc1ccccc1)Cl)C(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C15H14ClF3N4O2/c1-23-12(11(16)13(22-23)15(17,18)19)14(25)20-8-7-10(24)21-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,20,25)(H,21,24)
• InChIKey: HZCVMHGORPCKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}-N-phenylpropanamide
• IUPAC传统名: 3-{[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]formamido}-N-phenylpropanamide
• 别名: N-(3-anilino-3-oxopropyl)-4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.984677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4124649
• LogD (pH = 7.4): 2.4124637
• Log P: 2.4124649
• 摩尔折射率: 98.2818 cm^3
• 极化性: 31.355236 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.56
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6