N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 408181
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1(c2ncc(C(=O)NCCC3=CCCCC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCC1=CCCCC1
• InChI: InChI=1S/C16H19N5O/c22-16(17-9-8-13-4-2-1-3-5-13)14-6-7-15(18-10-14)21-11-19-20-12-21/h4,6-7,10-12H,1-3,5,8-9H2,(H,17,22)
• InChIKey: NPEFVIBEIHOLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.414666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3019608
• LogD (pH = 7.4): 1.3023735
• Log P: 1.3023788
• 摩尔折射率: 97.6273 cm^3
• 极化性: 31.570478 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.03
• LOG S: -3.1
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5