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

• ChemBase编号: 789465
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: n1(ncc(c1)C1=CCN(CCN2C(=O)CCC2)CC1)C(C)(C)C
• Canonical SMILES: O=C1CCCN1CCN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C18H28N4O/c1-18(2,3)22-14-16(13-19-22)15-6-9-20(10-7-15)11-12-21-8-4-5-17(21)23/h6,13-14H,4-5,7-12H2,1-3H3
• InChIKey: QXKUUSZJOBWEDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7960365
• LogD (pH = 7.4): 0.88333315
• Log P: 1.3047816
• 摩尔折射率: 105.3643 cm^3
• 极化性: 35.787086 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.56
• LOG S: -2.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5