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

• ChemBase编号: 618010
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)Nc2nn(cc2)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1CCC(=CC1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H24N6O/c1-16-5-3-4-6-19(16)27-14-18(13-22-27)17-7-11-26(12-8-17)15-21(28)23-20-9-10-25(2)24-20/h3-7,9-10,13-14H,8,11-12,15H2,1-2H3,(H,23,24,28)
• InChIKey: NYIDSRZUJLKXJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3931875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.128796
• LogD (pH = 7.4): 2.8592415
• Log P: 2.8842626
• 摩尔折射率: 124.4514 cm^3
• 极化性: 42.053944 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 2.77
• LOG S: -4.31
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5