1-(2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}ethyl)piperidine-3-carboxamide

• ChemBase编号: 773115
• 分子式: C14H20F3N5O2
• 平均质量: 347.3361096
• 单一同位素质量: 347.15690957
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C14H20F3N5O2/c1-21-10(7-11(20-21)14(15,16)17)13(24)19-4-6-22-5-2-3-9(8-22)12(18)23/h7,9H,2-6,8H2,1H3,(H2,18,23)(H,19,24)
• InChIKey: JJUQNKOVJKOJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]formamido}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-({[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.011894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4442742
• LogD (pH = 7.4): -0.67320347
• Log P: 0.099842176
• 摩尔折射率: 92.4849 cm^3
• 极化性: 29.815208 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.21
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6