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

• ChemBase编号: 558477
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCCC1)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C21H29FN4O/c1-15(2)18-13-19(25(3)24-18)21(27)23-14-20(26-11-5-4-6-12-26)16-7-9-17(22)10-8-16/h7-10,13,15,20H,4-6,11-12,14H2,1-3H3,(H,23,27)
• InChIKey: RLMNLQMLIQWUNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.40771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5972522
• LogD (pH = 7.4): 3.2250862
• Log P: 3.5662684
• 摩尔折射率: 117.2672 cm^3
• 极化性: 40.118187 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6