N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 535317
• 分子式: C17H14N6OS
• 平均质量: 350.39766
• 单一同位素质量: 350.0949801
• SMILES: n12c(nnn1)ccc(c2)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccc2n(c1)nnn2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H14N6OS/c1-22(17(24)13-7-8-15-19-20-21-23(15)9-13)10-14-11-25-16(18-14)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3
• InChIKey: RQWHCRJWSUXRKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]tetrazolo[1,5-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.590325
• LogD (pH = 7.4): 2.5904317
• Log P: 2.5904331
• 摩尔折射率: 117.423 cm^3
• 极化性: 35.712303 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.89
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 4