2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 737796
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c12nc(cn1ccs2)CC(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H18N6OS/c22-14(7-12-10-20-4-5-23-15(20)18-12)17-8-11-6-13-9-16-2-1-3-21(13)19-11/h4-6,10,16H,1-3,7-9H2,(H,17,22)
• InChIKey: VAHQLFPQWNWVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.586008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0649981
• LogD (pH = 7.4): -1.4230756
• Log P: -0.16582738
• 摩尔折射率: 110.1826 cm^3
• 极化性: 33.231976 Å^3
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.83
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 4