N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-(pyridin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 785780
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Nc1cc(nn1C)c1ccccn1
• InChI: InChI=1S/C20H22N6O/c1-25-19(14-17(24-25)15-8-2-5-11-21-15)23-20(27)26-13-7-4-10-18(26)16-9-3-6-12-22-16/h2-3,5-6,8-9,11-12,14,18H,4,7,10,13H2,1H3,(H,23,27)
• InChIKey: SBHYEQFCHSKELQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-(pyridin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]-2-(pyridin-2-yl)piperidine-1-carboxamide
• 别名: N-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)-2-pyridin-2-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.103719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6795068
• LogD (pH = 7.4): 2.693579
• Log P: 2.6937625
• 摩尔折射率: 113.6039 cm^3
• 极化性: 40.30589 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.54
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3