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

• ChemBase编号: 759845
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(cn(nc1)C)C1=CCN(C(C(=O)NC(C)(C)C)CC)CC1
• Canonical SMILES: CCC(C(=O)NC(C)(C)C)N1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C17H28N4O/c1-6-15(16(22)19-17(2,3)4)21-9-7-13(8-10-21)14-11-18-20(5)12-14/h7,11-12,15H,6,8-10H2,1-5H3,(H,19,22)
• InChIKey: ZBUDZWHZZLQDPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.275927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10502771
• LogD (pH = 7.4): 1.5022793
• Log P: 1.818243
• 摩尔折射率: 102.0001 cm^3
• 极化性: 34.675102 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5