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

• ChemBase编号: 328372
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCCc1nc2n(c1)ccs2
• InChI: InChI=1S/C17H22N6OS/c24-16(18-7-6-14-11-22-8-9-25-17(22)19-14)15-12-23(21-20-15)10-13-4-2-1-3-5-13/h8-9,11-13H,1-7,10H2,(H,18,24)
• InChIKey: CQNHOQPRHGMPEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.438122
• LogD (pH = 7.4): 2.4573731
• Log P: 2.4576426
• 摩尔折射率: 118.9107 cm^3
• 极化性: 36.16346 Å^3
• 极化表面积: 77.11 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.55
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6