N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 436237
• 分子式: C12H11N7OS
• 平均质量: 301.32704
• 单一同位素质量: 301.07457901
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C12H11N7OS/c20-11(8-1-2-19-10(5-8)15-16-17-19)13-6-9-7-18-3-4-21-12(18)14-9/h1-2,5,7H,3-4,6H2,(H,13,20)
• InChIKey: VUUKOWQJIWDFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.269671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6276183
• LogD (pH = 7.4): 0.6690993
• Log P: 0.66965675
• 摩尔折射率: 90.5342 cm^3
• 极化性: 28.657785 Å^3
• 极化表面积: 90.0 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -1.96
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 3