N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(2-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 394260
• 分子式: C25H27FN4O
• 平均质量: 418.5064832
• 单一同位素质量: 418.21688972
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)c(c2c(F)cccc2)n[nH]c1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1ccccc1F)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H27FN4O/c1-29(25(31)22-15-27-28-24(22)21-10-4-5-11-23(21)26)19-9-6-12-30(16-19)20-13-17-7-2-3-8-18(17)14-20/h2-5,7-8,10-11,15,19-20H,6,9,12-14,16H2,1H3,(H,27,28)
• InChIKey: IQFGIHNNVJTLBL-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]-3-(2-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(2-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-(2-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.615731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2239273
• LogD (pH = 7.4): 2.8722239
• Log P: 3.971533
• 摩尔折射率: 121.1755 cm^3
• 极化性: 46.6645 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: 4.58
• LOG S: -5.42
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4