N-[4-(4-{[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase编号: 323400
• 分子式: C27H29N7O
• 平均质量: 467.56546
• 单一同位素质量: 467.24335858
• SMILES: c1(cn(nc1)c1ccccc1)C(NC1CCN(c2ccc(NC(=O)c3nccnc3)cc2)CC1)C
• Canonical SMILES: CC(c1cnn(c1)c1ccccc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C27H29N7O/c1-20(21-17-30-34(19-21)25-5-3-2-4-6-25)31-23-11-15-33(16-12-23)24-9-7-22(8-10-24)32-27(35)26-18-28-13-14-29-26/h2-10,13-14,17-20,23,31H,11-12,15-16H2,1H3,(H,32,35)
• InChIKey: COCAQYRTHXMHET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[4-(4-{[1-(1-phenylpyrazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• 别名: N-[4-(4-{[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}-1-piperidinyl)phenyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.157191
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.12821643
• LogD (pH = 7.4): 1.1842421
• Log P: 2.994305
• 摩尔折射率: 138.8838 cm^3
• 极化性: 52.656643 Å^3
• 极化表面积: 87.97 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: 6
• 质子供体: 2
• Log P: 3.37
• LOG S: -6.21
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7