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

• ChemBase编号: 387407
• 分子式: C15H20ClN5S
• 平均质量: 337.8708
• 单一同位素质量: 337.11279435
• SMILES: n1c(sc(c1Cl)CN1Cc2n(cnc2)CCC1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CN1CCCn2c(C1)cnc2)N1CCCC1
• InChI: InChI=1S/C15H20ClN5S/c16-14-13(22-15(18-14)20-5-1-2-6-20)10-19-4-3-7-21-11-17-8-12(21)9-19/h8,11H,1-7,9-10H2
• InChIKey: PJDSCKKKFKLUFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC传统名: 4-chloro-5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• 别名: 8-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5069536
• LogD (pH = 7.4): 2.3053465
• Log P: 2.366303
• 摩尔折射率: 92.1402 cm^3
• 极化性: 34.192577 Å^3
• 极化表面积: 37.19 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: 0.28
• LOG S: -0.9
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3