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

• ChemBase编号: 822809
• 分子式: C25H27ClN4O
• 平均质量: 434.96108
• 单一同位素质量: 434.18733918
• SMILES: c1(n(ncc1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H27ClN4O/c1-19(17-20-7-3-2-4-8-20)18-29-15-12-21(13-16-29)30-24(11-14-27-30)28-25(31)22-9-5-6-10-23(22)26/h2-11,14,17,21H,12-13,15-16,18H2,1H3,(H,28,31)/b19-17+
• InChIKey: TWGUSLLFGSUERC-HTXNQAPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8721604
• LogD (pH = 7.4): 3.613342
• Log P: 4.7908826
• 摩尔折射率: 139.2173 cm^3
• 极化性: 48.34774 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: 3.91
• LOG S: -6.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6