5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 730295
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: n1(c2ncc(C(=O)N3CC=C(c4ccc(cc4)F)CC3)cc2)cnnc1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H16FN5O/c20-17-4-1-14(2-5-17)15-7-9-24(10-8-15)19(26)16-3-6-18(21-11-16)25-12-22-23-13-25/h1-7,11-13H,8-10H2
• InChIKey: RCPRWNAPVHNZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-{[4-(4-fluorophenyl)-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): 1.7532805
• LogD (pH = 7.4): 1.7536834
• Log P: 1.7536886
• 摩尔折射率: 108.949 cm^3
• 极化性: 35.386322 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: 0.8
• LOG S: -2.43
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3