1-ethyl-3-(propan-2-yl)-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 721065
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCN1CCN(c2ncccn2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCN1CCN(CC1)c1ncccn1)C(C)C
• InChI: InChI=1S/C19H29N7O/c1-4-26-17(14-16(23-26)15(2)3)18(27)20-8-9-24-10-12-25(13-11-24)19-21-6-5-7-22-19/h5-7,14-15H,4,8-13H2,1-3H3,(H,20,27)
• InChIKey: FKDFUYLKHMJEFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-{2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3987465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7734031
• LogD (pH = 7.4): 1.6058699
• Log P: 1.6392835
• 摩尔折射率: 118.5335 cm^3
• 极化性: 39.8279 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.75
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7