N3-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 677472
• 分子式: C14H20F3N5O2
• 平均质量: 347.3361096
• 单一同位素质量: 347.15690957
• SMILES: c1(nn(c(c1)C)CCNC(=O)C1CN(C(=O)N)CCC1)C(F)(F)F
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C14H20F3N5O2/c1-9-7-11(14(15,16)17)20-22(9)6-4-19-12(23)10-3-2-5-21(8-10)13(18)24/h7,10H,2-6,8H2,1H3,(H2,18,24)(H,19,23)
• InChIKey: YOXZMQQMXWWTCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.837875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42210725
• LogD (pH = 7.4): 0.4221107
• Log P: 0.4221109
• 摩尔折射率: 91.6266 cm^3
• 极化性: 29.655403 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.57
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5