N-(1-{1-[2-(1H-pyrazol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)benzamide

• ChemBase编号: 376581
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C1(=CCCN(C1)CCn1nccc1)C(NC(=O)c1ccccc1)C
• Canonical SMILES: CC(C1=CCCN(C1)CCn1cccn1)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-16(21-19(24)17-7-3-2-4-8-17)18-9-5-11-22(15-18)13-14-23-12-6-10-20-23/h2-4,6-10,12,16H,5,11,13-15H2,1H3,(H,21,24)
• InChIKey: PNJVHGREGWFONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(1H-pyrazol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)benzamide
• IUPAC传统名: N-(1-{1-[2-(pyrazol-1-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)benzamide
• 别名: N-(1-{1-[2-(1H-pyrazol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.110647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6928852
• LogD (pH = 7.4): 1.0797595
• Log P: 2.0094068
• 摩尔折射率: 108.3324 cm^3
• 极化性: 36.61466 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.68
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6