3-(3-fluorophenyl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 401582
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H19FN6O/c20-14-3-1-2-13(10-14)18-16(11-23-25-18)19(27)24-15-4-8-26(9-5-15)17-12-21-6-7-22-17/h1-3,6-7,10-12,15H,4-5,8-9H2,(H,23,25)(H,24,27)
• InChIKey: QLGKGYJBXXNLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-[1-(2-pyrazinyl)-4-piperidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.674892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6043978
• LogD (pH = 7.4): 1.6022781
• Log P: 1.6045628
• 摩尔折射率: 100.6504 cm^3
• 极化性: 38.012123 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.19
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4