N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 795258
• 分子式: C14H11N7OS
• 平均质量: 325.34844
• 单一同位素质量: 325.07457901
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1n(nnn1)c1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C14H11N7OS/c22-13(11-9-20-6-7-23-14(20)16-11)15-8-12-17-18-19-21(12)10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,22)
• InChIKey: KNTUXKKRYMDGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(1-phenyl-1H-tetrazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.963185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0884492
• LogD (pH = 7.4): 1.0884808
• Log P: 1.0884813
• 摩尔折射率: 97.99 cm^3
• 极化性: 31.645153 Å^3
• 极化表面积: 90.0 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: 2.66
• LOG S: -3.84
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4