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

• ChemBase编号: 603045
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1nnn(c1)CC1OCCC1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C15H19N7O2S/c1-10-19-22-7-11(17-15(22)25-10)4-5-16-14(23)13-9-21(20-18-13)8-12-3-2-6-24-12/h7,9,12H,2-6,8H2,1H3,(H,16,23)
• InChIKey: IYVSFNAOJVLADS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.3
• LOG S: -4.72
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8

JChem

• LogD (pH = 5.5): 0.871088
• LogD (pH = 7.4): 0.8743987
• Log P: 0.8744596
• 摩尔折射率: 123.9578 cm^3
• 极化性: 34.170403 Å^3
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.722767
• 质子受体: 6
• 质子供体: 1