N-{2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}acetamide

• ChemBase编号: 652646
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(cn(nc1)C)C1=CCN(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C13H20N4O/c1-11(18)14-5-8-17-6-3-12(4-7-17)13-9-15-16(2)10-13/h3,9-10H,4-8H2,1-2H3,(H,14,18)
• InChIKey: ZZSCVHPKYZMARO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.554198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0936797
• LogD (pH = 7.4): -0.50028414
• Log P: -0.19985718
• 摩尔折射率: 83.7667 cm^3
• 极化性: 27.30875 Å^3
• 极化表面积: 50.16 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: 0.16
• LOG S: -2.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4