N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 831873
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C13H13N5OS/c19-12(11-7-18-3-4-20-13(18)16-11)15-9-1-2-10-8(5-9)6-14-17-10/h3-4,6-7,9H,1-2,5H2,(H,14,17)(H,15,19)
• InChIKey: ILUWWMPOGYAANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.281315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8789067
• LogD (pH = 7.4): 0.87905127
• Log P: 0.87905365
• 摩尔折射率: 87.7828 cm^3
• 极化性: 27.926088 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.23
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2