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

• ChemBase编号: 450955
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cc(c(cc2)F)F)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22F2N4O2/c21-16-4-1-13(11-17(16)22)12-19(27)25-9-6-15(7-10-25)26-18(5-8-23-26)24-20(28)14-2-3-14/h1,4-5,8,11,14-15H,2-3,6-7,9-10,12H2,(H,24,28)
• InChIKey: NOIFNNAVIUFFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[2-(3,4-difluorophenyl)acetyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[2-(3,4-difluorophenyl)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): 1.8812734
• LogD (pH = 7.4): 1.8813463
• Log P: 1.8813477
• 摩尔折射率: 111.3539 cm^3
• 极化性: 37.374023 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: 2.65
• LOG S: -6.12
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5