N-{2-[3-(1-ethyl-1,2,5,6-tetrahydropyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 513053
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(nc([nH]n1)CCNC(=O)c1ncccc1)C1=CCCN(C1)CC
• Canonical SMILES: CCN1CCC=C(C1)c1n[nH]c(n1)CCNC(=O)c1ccccn1
• InChI: InChI=1S/C17H22N6O/c1-2-23-11-5-6-13(12-23)16-20-15(21-22-16)8-10-19-17(24)14-7-3-4-9-18-14/h3-4,6-7,9H,2,5,8,10-12H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: BDERAKRSZORQJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(1-ethyl-1,2,5,6-tetrahydropyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: N-{2-[5-(1-ethyl-5,6-dihydro-2H-pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}pyridine-2-carboxamide
• 别名: N-{2-[3-(1-ethyl-1,2,5,6-tetrahydropyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.244267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8845481
• LogD (pH = 7.4): 0.77581215
• Log P: 0.9370167
• 摩尔折射率: 94.8259 cm^3
• 极化性: 34.998306 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 1.01
• LOG S: -2.44
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6