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

• ChemBase编号: 543773
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)Nc2cn(nc2)C)CC1)c1ncccc1C
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCC(=CC1)c1cnn(c1)c1ncccc1C
• InChI: InChI=1S/C20H23N7O/c1-15-4-3-7-21-20(15)27-12-17(10-23-27)16-5-8-26(9-6-16)14-19(28)24-18-11-22-25(2)13-18/h3-5,7,10-13H,6,8-9,14H2,1-2H3,(H,24,28)
• InChIKey: JVVJGZAIXSXJRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.434597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8912786
• LogD (pH = 7.4): 1.6402051
• Log P: 1.6665902
• 摩尔折射率: 122.2945 cm^3
• 极化性: 40.488678 Å^3
• 极化表面积: 80.87 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.55
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5