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

• ChemBase编号: 358609
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H25N7O/c1-14(2)24-13-15(12-21-24)16(25)18-6-7-22-8-10-23(11-9-22)17-19-4-3-5-20-17/h3-5,12-14H,6-11H2,1-2H3,(H,18,25)
• InChIKey: QJKWQLOKCKEIND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.400764
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.093864396
• LogD (pH = 7.4): 0.7284858
• Log P: 0.76096517
• 摩尔折射率: 109.2819 cm^3
• 极化性: 36.231518 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.23
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6