2-chloro-N-[1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 649217
• 分子式: C23H29ClN6O
• 平均质量: 440.96896
• 单一同位素质量: 440.20913726
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C23H29ClN6O/c1-16(2)13-17-14-18(28-27-17)15-29-11-8-19(9-12-29)30-22(7-10-25-30)26-23(31)20-5-3-4-6-21(20)24/h3-7,10,14,16,19H,8-9,11-13,15H2,1-2H3,(H,26,31)(H,27,28)
• InChIKey: ORWZITXVNSSBCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1247354
• LogD (pH = 7.4): 3.5837495
• Log P: 3.776933
• 摩尔折射率: 136.6052 cm^3
• 极化性: 47.08871 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -6.24
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6