N-(1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-chlorobenzamide

• ChemBase编号: 612925
• 分子式: C23H29ClN6O
• 平均质量: 440.96896
• 单一同位素质量: 440.20913726
• SMILES: c1(n(ncc1)C1CCN(Cc2nc([nH]c2)CCCC)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H29ClN6O/c1-2-3-8-21-25-15-17(27-21)16-29-13-10-18(11-14-29)30-22(9-12-26-30)28-23(31)19-6-4-5-7-20(19)24/h4-7,9,12,15,18H,2-3,8,10-11,13-14,16H2,1H3,(H,25,27)(H,28,31)
• InChIKey: YIFULVJJRAZJDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-chlorobenzamide
• IUPAC传统名: N-(2-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-chlorobenzamide
• 别名: N-(1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-chlorobenzamide

理论计算性质

JChem

• Acid pKa: 12.945573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8330259
• LogD (pH = 7.4): 3.3162594
• Log P: 3.6133454
• 摩尔折射率: 135.3189 cm^3
• 极化性: 47.09634 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -6.22
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6