N-[1-(4-fluorophenyl)ethyl]-N-methyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 482764
• 分子式: C15H14FN5O
• 平均质量: 299.3029632
• 单一同位素质量: 299.11823831
• SMILES: c12n(nnn1)ccc(C(=O)N(C(c1ccc(cc1)F)C)C)c2
• Canonical SMILES: Fc1ccc(cc1)C(N(C(=O)c1ccn2c(c1)nnn2)C)C
• InChI: InChI=1S/C15H14FN5O/c1-10(11-3-5-13(16)6-4-11)20(2)15(22)12-7-8-21-14(9-12)17-18-19-21/h3-10H,1-2H3
• InChIKey: CGLQGGRIGVPDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)ethyl]-N-methyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)ethyl]-N-methyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[1-(4-fluorophenyl)ethyl]-N-methyltetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.384675
• LogD (pH = 7.4): 2.384675
• Log P: 2.384675
• 摩尔折射率: 92.2704 cm^3
• 极化性: 29.204863 Å^3
• 极化表面积: 63.39 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: 0.71
• LOG S: -1.99
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3