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

• ChemBase编号: 335925
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(c3c(C)cccc3)cccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccccc1c1ccccc1C
• InChI: InChI=1S/C26H28N4O2/c1-18-6-2-3-7-21(18)22-8-4-5-9-23(22)26(32)29-16-13-20(14-17-29)30-24(12-15-27-30)28-25(31)19-10-11-19/h2-9,12,15,19-20H,10-11,13-14,16-17H2,1H3,(H,28,31)
• InChIKey: ZLSZHRQUSPLTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(2-methylphenyl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[2-(2-methylphenyl)benzoyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[(2'-methyl-2-biphenylyl)carbonyl]-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): 3.7763507
• LogD (pH = 7.4): 3.776424
• Log P: 3.7764251
• 摩尔折射率: 137.0471 cm^3
• 极化性: 48.597397 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: 2.6
• LOG S: -7.59
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5