N-(1-{1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 642996
• 分子式: C20H21F3N4O2
• 平均质量: 406.4015496
• 单一同位素质量: 406.16166059
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(C(F)(F)F)cccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H21F3N4O2/c21-20(22,23)16-4-2-1-3-15(16)19(29)26-11-8-14(9-12-26)27-17(7-10-24-27)25-18(28)13-5-6-13/h1-4,7,10,13-14H,5-6,8-9,11-12H2,(H,25,28)
• InChIKey: MNXWKGJCCZKLJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[2-(trifluoromethyl)benzoyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4935524
• LogD (pH = 7.4): 2.4936256
• Log P: 2.4936268
• 摩尔折射率: 112.8434 cm^3
• 极化性: 37.04288 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -6.61
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4