N-[1-(1-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide

• ChemBase编号: 556071
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(=CCC1)C(NC(=O)C)C
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCC=C(C1)C(NC(=O)C)C
• InChI: InChI=1S/C15H23N5O2/c1-11(17-12(2)21)13-5-4-6-20(8-13)10-15(22)18-14-7-16-19(3)9-14/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,17,21)(H,18,22)
• InChIKey: XAFHBDKOUQSSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide
• IUPAC传统名: N-[1-(1-{[(1-methylpyrazol-4-yl)carbamoyl]methyl}-5,6-dihydro-2H-pyridin-3-yl)ethyl]acetamide
• 别名: 2-[5-[1-(acetylamino)ethyl]-3,6-dihydropyridin-1(2H)-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.4345455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.693279
• LogD (pH = 7.4): -0.7765491
• Log P: -0.7342034
• 摩尔折射率: 97.9348 cm^3
• 极化性: 32.139824 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.02
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5