N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 478875
• 分子式: C20H23F3N4O
• 平均质量: 392.4180296
• 单一同位素质量: 392.18239604
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(F)(F)F)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23F3N4O/c1-26(19(28)17-11-18(25-24-17)20(21,22)23)15-7-4-8-27(12-15)16-9-13-5-2-3-6-14(13)10-16/h2-3,5-6,11,15-16H,4,7-10,12H2,1H3,(H,24,25)
• InChIKey: CFJRMSKIGYGPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.0216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37062517
• LogD (pH = 7.4): 2.0228066
• Log P: 2.4074664
• 摩尔折射率: 101.6741 cm^3
• 极化性: 37.13049 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.16
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3