N-(cyclohex-1-en-1-ylmethyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 428496
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1(c2cc(C(=O)NCC3=CCCCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCC1=CCCCC1
• InChI: InChI=1S/C15H17N5O/c21-15(17-9-12-4-2-1-3-5-12)13-6-7-16-14(8-13)20-10-18-19-11-20/h4,6-8,10-11H,1-3,5,9H2,(H,17,21)
• InChIKey: MPAGIJWUYPCQPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.56073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0133877
• LogD (pH = 7.4): 1.0137135
• Log P: 1.0137177
• 摩尔折射率: 92.8723 cm^3
• 极化性: 29.733032 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.27
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4