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

• ChemBase编号: 781597
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)Nc2nccnc2)CC1)c1ncccc1C
• Canonical SMILES: O=C(Nc1nccnc1)CN1CCC(=CC1)c1cnn(c1)c1ncccc1C
• InChI: InChI=1S/C20H21N7O/c1-15-3-2-6-23-20(15)27-13-17(11-24-27)16-4-9-26(10-5-16)14-19(28)25-18-12-21-7-8-22-18/h2-4,6-8,11-13H,5,9-10,14H2,1H3,(H,22,25,28)
• InChIKey: INGBATMPOXLCES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.334515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.76541704
• LogD (pH = 7.4): 1.3801634
• Log P: 1.3978429
• 摩尔折射率: 109.3908 cm^3
• 极化性: 40.129143 Å^3
• 极化表面积: 88.83 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: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.09
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5