N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 697059
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(c2cc(C(=O)NC(c3cc4c(cc3)CCCC4)C)ccn2)cnnc1
• Canonical SMILES: CC(c1ccc2c(c1)CCCC2)NC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C20H21N5O/c1-14(16-7-6-15-4-2-3-5-17(15)10-16)24-20(26)18-8-9-21-19(11-18)25-12-22-23-13-25/h6-14H,2-5H2,1H3,(H,24,26)
• InChIKey: DZIRFHMKVPCNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.642075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.820036
• LogD (pH = 7.4): 2.8203583
• Log P: 2.8203626
• 摩尔折射率: 112.8679 cm^3
• 极化性: 37.556133 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: 2.83
• LOG S: -4.15
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4