N-[1-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 653276
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NC1CCN(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H27FN4O/c1-14(2)12-17-13-19(24(3)23-17)20(26)22-16-8-10-25(11-9-16)18-6-4-15(21)5-7-18/h4-7,13-14,16H,8-12H2,1-3H3,(H,22,26)
• InChIKey: XAOLAYKVTNHLJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)piperidin-4-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)piperidin-4-yl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)-4-piperidinyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.545773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9537108
• LogD (pH = 7.4): 3.0186515
• Log P: 3.0195453
• 摩尔折射率: 113.348 cm^3
• 极化性: 37.905376 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5