4-phenyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 753859
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: n12c(nnn1)ccc(C(=O)N1CC=C(CC1)c1ccccc1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C17H15N5O/c23-17(15-6-7-16-18-19-20-22(16)12-15)21-10-8-14(9-11-21)13-4-2-1-3-5-13/h1-8,12H,9-11H2
• InChIKey: KMGDZWSFHSBRSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-phenyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-3,6-dihydro-2H-pyridine
• 别名: 6-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2611754
• LogD (pH = 7.4): 2.2611756
• Log P: 2.2611756
• 摩尔折射率: 100.5042 cm^3
• 极化性: 32.272305 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.24
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2