2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 818065
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(ncnn1CC)CN1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C15H21N7O/c1-2-22-13(18-11-19-22)10-20-6-8-21(9-7-20)15-12(14(16)23)4-3-5-17-15/h3-5,11H,2,6-10H2,1H3,(H2,16,23)
• InChIKey: ZGCVFXWPZWMWNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2467286
• LogD (pH = 7.4): 0.04637553
• Log P: 0.051622592
• 摩尔折射率: 100.5374 cm^3
• 极化性: 32.563786 Å^3
• 极化表面积: 93.17 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: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.74
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5