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

• ChemBase编号: 665721
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n12c(C(=O)NC3Cc4c([nH]nc4)CC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C19H17N5OS/c25-18(21-14-6-7-15-13(8-14)9-20-23-15)17-11-26-19-22-16(10-24(17)19)12-4-2-1-3-5-12/h1-5,9-11,14H,6-8H2,(H,20,23)(H,21,25)
• InChIKey: MIUBVZFXUHWUQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.312816
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4445343
• LogD (pH = 7.4): 2.4462576
• Log P: 2.4462802
• 摩尔折射率: 112.7965 cm^3
• 极化性: 38.799152 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.97
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3