4-phenyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 386386
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CC=C(CC2)c2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C19H17N5O/c25-19(17-9-5-4-8-16(17)18-20-22-23-21-18)24-12-10-15(11-13-24)14-6-2-1-3-7-14/h1-10H,11-13H2,(H,20,21,22,23)
• InChIKey: MACPUPDNOHPZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-phenyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3,6-dihydro-2H-pyridine
• 别名: 4-phenyl-1-[2-(1H-tetrazol-5-yl)benzoyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 4.1331697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5225596
• LogD (pH = 7.4): 1.1095749
• Log P: 2.7120488
• 摩尔折射率: 109.7736 cm^3
• 极化性: 36.4052 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.72
• LOG S: -3.08
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3