N-(4-cyanophenyl)-4-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]butanamide

• ChemBase编号: 418197
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(cn(nc1)C)C1=CCN(CC1)CCCC(=O)Nc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)CCCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C20H23N5O/c1-24-15-18(14-22-24)17-8-11-25(12-9-17)10-2-3-20(26)23-19-6-4-16(13-21)5-7-19/h4-8,14-15H,2-3,9-12H2,1H3,(H,23,26)
• InChIKey: DEYXJKIZFCQFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyanophenyl)-4-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]butanamide
• IUPAC传统名: N-(4-cyanophenyl)-4-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]butanamide
• 别名: N-(4-cyanophenyl)-4-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]butanamide

理论计算性质

JChem

• Acid pKa: 13.895149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7316313
• LogD (pH = 7.4): 1.0318167
• Log P: 2.0723355
• 摩尔折射率: 115.911 cm^3
• 极化性: 38.72121 Å^3
• 极化表面积: 73.95 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: 2.24
• LOG S: -3.92
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 6