4-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 367545
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: n1(c2cc(C(=O)N3CC=C(CC3)c3ccccc3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C19H17N5O/c25-19(17-6-9-20-18(12-17)24-13-21-22-14-24)23-10-7-16(8-11-23)15-4-2-1-3-5-15/h1-7,9,12-14H,8,10-11H2
• InChIKey: FXGVUAJRYNYYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 4-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6106783
• LogD (pH = 7.4): 1.6109828
• Log P: 1.6109867
• 摩尔折射率: 108.7326 cm^3
• 极化性: 35.70416 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.21
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3