5-{[4-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 849098
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN1CC=C(c2cn(nc2)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCC(=CC1)c1cnn(c1)Cc1ccccc1)C
• InChI: InChI=1S/C23H26N4O2/c1-25(2)23(28)22-9-8-21(29-22)17-26-12-10-19(11-13-26)20-14-24-27(16-20)15-18-6-4-3-5-7-18/h3-10,14,16H,11-13,15,17H2,1-2H3
• InChIKey: SSTUZYSBEIHWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[4-(1-benzylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[4-(1-benzyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8995139
• LogD (pH = 7.4): 2.3289032
• Log P: 2.5054665
• 摩尔折射率: 126.7385 cm^3
• 极化性: 43.14597 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 2.0
• LOG S: -3.75
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6