N-(1-{1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 623463
• 分子式: C20H22ClFN4O2
• 平均质量: 404.8656832
• 单一同位素质量: 404.14153186
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H22ClFN4O2/c21-16-2-1-3-17(22)15(16)12-19(27)25-10-7-14(8-11-25)26-18(6-9-23-26)24-20(28)13-4-5-13/h1-3,6,9,13-14H,4-5,7-8,10-12H2,(H,24,28)
• InChIKey: BTVPWXHLUQDKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[2-(2-chloro-6-fluorophenyl)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): 2.342616
• LogD (pH = 7.4): 2.342689
• Log P: 2.3426905
• 摩尔折射率: 115.9423 cm^3
• 极化性: 39.561375 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: 3.29
• LOG S: -6.2
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5