2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrrol-1-yl)-1,3-thiazole

• ChemBase编号: 826828
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: n1(c2nccs2)c(CN2Cc3n(cnc3)CCC2)ccc1
• Canonical SMILES: c1csc(n1)n1cccc1CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C15H17N5S/c1-3-13(20(7-1)15-17-4-8-21-15)10-18-5-2-6-19-12-16-9-14(19)11-18/h1,3-4,7-9,12H,2,5-6,10-11H2
• InChIKey: FCLPNFVYAJLUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrrol-1-yl)-1,3-thiazole
• IUPAC传统名: 2-(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}pyrrol-1-yl)-1,3-thiazole
• 别名: 8-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17699394
• LogD (pH = 7.4): 1.5611657
• Log P: 1.7773201
• 摩尔折射率: 94.1503 cm^3
• 极化性: 31.746983 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 1.43
• LOG S: -1.6
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 3