N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 478335
• 分子式: C12H12N6OS
• 平均质量: 288.32828
• 单一同位素质量: 288.07933003
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1nnc2n1CCC2
• InChI: InChI=1S/C12H12N6OS/c19-11(8-7-17-4-5-20-12(17)14-8)13-6-10-16-15-9-2-1-3-18(9)10/h4-5,7H,1-3,6H2,(H,13,19)
• InChIKey: HXIBUAIKLTWHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.09991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45452708
• LogD (pH = 7.4): -0.45412612
• Log P: -0.45412093
• 摩尔折射率: 86.4588 cm^3
• 极化性: 26.956587 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.97
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3