6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 498835
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1([nH]nc(c1)CN1CCN(c2ncc(C(=O)N)cc2)CC1)C(C)(C)C
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H26N6O/c1-18(2,3)15-10-14(21-22-15)12-23-6-8-24(9-7-23)16-5-4-13(11-20-16)17(19)25/h4-5,10-11H,6-9,12H2,1-3H3,(H2,19,25)(H,21,22)
• InChIKey: ZEPXHFGOOBBLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.716539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1075308
• LogD (pH = 7.4): 1.714078
• Log P: 1.731021
• 摩尔折射率: 100.0929 cm^3
• 极化性: 37.098156 Å^3
• 极化表面积: 91.14 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.73
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5