N-(1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 854554
• 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)c2cc(C(F)(F)F)ccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N4O2/c21-20(22,23)15-3-1-2-14(12-15)19(29)26-10-7-16(8-11-26)27-17(6-9-24-27)25-18(28)13-4-5-13/h1-3,6,9,12-13,16H,4-5,7-8,10-11H2,(H,25,28)
• InChIKey: UYPWJIAAXPDYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[3-(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: 37.041775 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: -7.06
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4