2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-1,3-benzodiazole

• ChemBase编号: 727666
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1c([nH]c2c1cccc2)CN1Cc2n(cnc2)CCC1
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C15H17N5/c1-2-5-14-13(4-1)17-15(18-14)10-19-6-3-7-20-11-16-8-12(20)9-19/h1-2,4-5,8,11H,3,6-7,9-10H2,(H,17,18)
• InChIKey: JRMAQKNORLZVIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67072815
• LogD (pH = 7.4): 0.79706305
• Log P: 0.9121823
• 摩尔折射率: 78.0762 cm^3
• 极化性: 30.992146 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.19
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 2