5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 663861
• 分子式: C20H18N6O2S
• 平均质量: 406.46092
• 单一同位素质量: 406.12119485
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2n(nc(c2)C(=O)Nc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc2n(n1)CCCN(C2)C(=O)c1nc2n(c1)ccs2)Nc1ccccc1
• InChI: InChI=1S/C20H18N6O2S/c27-18(21-14-5-2-1-3-6-14)16-11-15-12-24(7-4-8-26(15)23-16)19(28)17-13-25-9-10-29-20(25)22-17/h1-3,5-6,9-11,13H,4,7-8,12H2,(H,21,27)
• InChIKey: IEMSJPYVKUGAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.552844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9155655
• LogD (pH = 7.4): 1.9155945
• Log P: 1.9155977
• 摩尔折射率: 133.4636 cm^3
• 极化性: 40.531536 Å^3
• 极化表面积: 84.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.31
• 极化表面积: 84.53 Å^2