N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 331137
• 分子式: C22H26F3N5O2
• 平均质量: 449.4693496
• 单一同位素质量: 449.20385976
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C22H26F3N5O2/c1-29(13-17-10-18(28-27-17)15-5-6-15)20(31)11-19-21(32)26-7-8-30(19)12-14-3-2-4-16(9-14)22(23,24)25/h2-4,9-10,15,19H,5-8,11-13H2,1H3,(H,26,32)(H,27,28)
• InChIKey: LUGDTTIDEOXICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.465791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5492985
• LogD (pH = 7.4): 1.8118454
• Log P: 1.8165044
• 摩尔折射率: 113.6747 cm^3
• 极化性: 42.338985 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.07
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7