N-(piperidin-3-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 696454
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NC1CNCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)NC1CCCNC1
• InChI: InChI=1S/C17H19F3N4O2/c18-17(19,20)11-3-1-5-14(7-11)26-10-13-8-15(24-23-13)16(25)22-12-4-2-6-21-9-12/h1,3,5,7-8,12,21H,2,4,6,9-10H2,(H,22,25)(H,23,24)
• InChIKey: SDVWAKLUWBTPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(piperidin-3-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(piperidin-3-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• 别名: N-piperidin-3-yl-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.423657
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.97199696
• LogD (pH = 7.4): 0.109080024
• Log P: 1.4834527
• 摩尔折射率: 90.2111 cm^3
• 极化性: 33.25676 Å^3
• 极化表面积: 79.04 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: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -3.0
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6