1-ethyl-3-(2-methylpropyl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 680901
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCN(CC1)c1cnccn1)CC(C)C
• InChI: InChI=1S/C19H28N6O/c1-4-25-17(12-16(23-25)11-14(2)3)19(26)22-15-5-9-24(10-6-15)18-13-20-7-8-21-18/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,22,26)
• InChIKey: QEROMMATOACWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[1-(2-pyrazinyl)-4-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.528174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.392569
• LogD (pH = 7.4): 1.3927616
• Log P: 1.3927641
• 摩尔折射率: 113.8799 cm^3
• 极化性: 38.296154 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.12
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6