3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 533005
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(cn(nc1)C)C1=CCN(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C16H24N4O/c1-18-13-15(12-17-18)14-4-9-19(10-5-14)11-6-16(21)20-7-2-3-8-20/h4,12-13H,2-3,5-11H2,1H3
• InChIKey: FBIGEISLNVBHDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2210867
• LogD (pH = 7.4): -0.4526381
• Log P: 0.5394831
• 摩尔折射率: 96.3137 cm^3
• 极化性: 32.103947 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.93
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4