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

• ChemBase编号: 501992
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C20H27FN4O/c1-14(2)18-12-19(24(3)23-18)20(26)22-17-8-10-25(11-9-17)13-15-4-6-16(21)7-5-15/h4-7,12,14,17H,8-11,13H2,1-3H3,(H,22,26)
• InChIKey: KPQHYJLATAIRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(4-fluorobenzyl)piperidin-4-yl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.536855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33151424
• LogD (pH = 7.4): 2.0745268
• Log P: 2.6642969
• 摩尔折射率: 112.887 cm^3
• 极化性: 38.280663 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5