N-(oxolan-2-ylmethyl)-2-[4-(1-phenyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide

• ChemBase编号: 425151
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)NCC2OCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(=CC1)c1cnn(c1)c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C21H26N4O2/c26-21(22-14-20-7-4-12-27-20)16-24-10-8-17(9-11-24)18-13-23-25(15-18)19-5-2-1-3-6-19/h1-3,5-6,8,13,15,20H,4,7,9-12,14,16H2,(H,22,26)
• InChIKey: YTBJSOFXZROCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-[4-(1-phenyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• 别名: 2-[4-(1-phenyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.273968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71149474
• LogD (pH = 7.4): 1.6983091
• Log P: 1.7495443
• 摩尔折射率: 106.8896 cm^3
• 极化性: 41.30828 Å^3
• 极化表面积: 59.39 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: 2.86
• LOG S: -4.31
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6