N-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}benzamide

• ChemBase编号: 668150
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCNC(=O)c1ccccc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccccc1)NCCN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C21H28N4O/c1-21(2,3)25-16-19(15-23-25)17-9-12-24(13-10-17)14-11-22-20(26)18-7-5-4-6-8-18/h4-9,15-16H,10-14H2,1-3H3,(H,22,26)
• InChIKey: ITWISENENKNBIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}benzamide
• IUPAC传统名: N-{2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl}benzamide
• 别名: N-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.99136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99969864
• LogD (pH = 7.4): 2.4931896
• Log P: 2.708277
• 摩尔折射率: 118.2428 cm^3
• 极化性: 40.37496 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: 3.0
• LOG S: -4.33
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6