N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 539311
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C15H18N6O2S/c22-14(13-10-21(19-18-13)9-12-2-1-6-23-12)16-4-3-11-8-20-5-7-24-15(20)17-11/h5,7-8,10,12H,1-4,6,9H2,(H,16,22)
• InChIKey: ZSXAZEJSOUMMLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7424312
• LogD (pH = 7.4): 0.7616789
• Log P: 0.7619484
• 摩尔折射率: 111.4204 cm^3
• 极化性: 33.243454 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.04
• LOG S: -4.61
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6