6-[4-(5-cyclopentaneamido-1H-pyrazol-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 517373
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(n(ncc1)C1CCN(c2nc(C(=O)N)cnc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C19H25N7O2/c20-18(27)15-11-21-12-17(23-15)25-9-6-14(7-10-25)26-16(5-8-22-26)24-19(28)13-3-1-2-4-13/h5,8,11-14H,1-4,6-7,9-10H2,(H2,20,27)(H,24,28)
• InChIKey: WTQYLWZBJCBOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(5-cyclopentaneamido-1H-pyrazol-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[4-(5-cyclopentaneamidopyrazol-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-(4-{5-[(cyclopentylcarbonyl)amino]-1H-pyrazol-1-yl}piperidin-1-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.001035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.71049535
• LogD (pH = 7.4): 0.71056974
• Log P: 0.71057045
• 摩尔折射率: 116.3346 cm^3
• 极化性: 38.901585 Å^3
• 极化表面积: 119.03 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: 2
• Log P: 1.75
• LOG S: -3.49
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5