N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 786300
• 分子式: C15H15N7OS
• 平均质量: 341.3909
• 单一同位素质量: 341.10587914
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCc2nc3n(c2)CCS3)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H15N7OS/c1-21-19-13(18-20-21)10-2-4-11(5-3-10)14(23)16-8-12-9-22-6-7-24-15(22)17-12/h2-5,9H,6-8H2,1H3,(H,16,23)
• InChIKey: XUNWATUZNRHHJR-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}-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.059346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.034859
• LogD (pH = 7.4): 2.076722
• Log P: 2.0772839
• 摩尔折射率: 115.0196 cm^3
• 极化性: 34.476128 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 0.64
• LOG S: -2.24
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4