N-(1-{1-[2-(2,3,6-trifluorophenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 415585
• 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)Cc2c(c(ccc2F)F)F)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C1CC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C20H21F3N4O2/c21-15-3-4-16(22)19(23)14(15)11-18(28)26-9-6-13(7-10-26)27-17(5-8-24-27)25-20(29)12-1-2-12/h3-5,8,12-13H,1-2,6-7,9-11H2,(H,25,29)
• InChIKey: HIYGTRIMAKOIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(2,3,6-trifluorophenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[2-(2,3,6-trifluorophenyl)acetyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[2-(2,3,6-trifluorophenyl)acetyl]-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): 2.0239754
• LogD (pH = 7.4): 2.0240483
• Log P: 2.0240495
• 摩尔折射率: 111.5703 cm^3
• 极化性: 37.15289 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: 2.79
• LOG S: -6.28
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5