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

• ChemBase编号: 394360
• 分子式: C12H18N4O
• 平均质量: 234.29752
• 单一同位素质量: 234.14806122
• SMILES: c1(cn(nc1)C)C1=CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C12H18N4O/c1-15-9-11(8-14-15)10-2-5-16(6-3-10)7-4-12(13)17/h2,8-9H,3-7H2,1H3,(H2,13,17)
• InChIKey: RUHVUDPQZKXMGV-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]propanamide
• IUPAC传统名: 3-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
• 别名: 3-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.078005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1094868
• LogD (pH = 7.4): -1.3449718
• Log P: -0.31366652
• 摩尔折射率: 78.9793 cm^3
• 极化性: 25.468893 Å^3
• 极化表面积: 64.15 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: 1
• Log P: -0.17
• LOG S: -2.07
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4