2-chloro-N-(1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 744942
• 分子式: C24H27ClN4O
• 平均质量: 422.95038
• 单一同位素质量: 422.18733918
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)CC)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H27ClN4O/c1-2-18-7-9-19(10-8-18)17-28-15-12-20(13-16-28)29-23(11-14-26-29)27-24(30)21-5-3-4-6-22(21)25/h3-11,14,20H,2,12-13,15-17H2,1H3,(H,27,30)
• InChIKey: UHQGRYFCWPXUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 2-chloro-N-(2-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 2-chloro-N-{1-[1-(4-ethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.209952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8819088
• LogD (pH = 7.4): 3.5921056
• Log P: 4.8955956
• 摩尔折射率: 134.2589 cm^3
• 极化性: 46.59044 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -6.4
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5