N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 686581
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1C(CCNC(=O)c2cc(n[nH]2)c2ccncc2)CCCC1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C17H23N5O3S/c1-26(24,25)22-11-3-2-4-14(22)7-10-19-17(23)16-12-15(20-21-16)13-5-8-18-9-6-13/h5-6,8-9,12,14H,2-4,7,10-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: JDQIHMKUTKXZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Log P: -0.20217884
• 摩尔折射率: 98.7742 cm^3
• 极化性: 39.36381 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.339589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21114942
• LogD (pH = 7.4): -0.20713304

Provided by Chembridge

• Log P: -0.18
• LOG S: -3.11
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2