N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(2-methylpiperidin-1-yl)-2-oxoacetamide

• ChemBase编号: 829520
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)C(=O)N1C(C)CCCC1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)C(=O)N1CCCCC1C)C
• InChI: InChI=1S/C19H23FN4O2/c1-13-11-21-24(12-15-7-5-8-16(20)10-15)17(13)22-18(25)19(26)23-9-4-3-6-14(23)2/h5,7-8,10-11,14H,3-4,6,9,12H2,1-2H3,(H,22,25)
• InChIKey: OTSFMOKXGSGDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(2-methylpiperidin-1-yl)-2-oxoacetamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(2-methylpiperidin-1-yl)-2-oxoacetamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-methylpiperidin-1-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.136848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9755979
• LogD (pH = 7.4): 2.9756403
• Log P: 2.9756484
• 摩尔折射率: 108.9192 cm^3
• 极化性: 36.36868 Å^3
• 极化表面积: 67.23 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: 2.8
• LOG S: -4.2
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4