2-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenyl)pyridine

• ChemBase编号: 627574
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: c12n(cnc2)CCCN(C1)Cc1ccc(c2ncccc2)cc1
• Canonical SMILES: c1ccc(nc1)c1ccc(cc1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H20N4/c1-2-9-21-19(4-1)17-7-5-16(6-8-17)13-22-10-3-11-23-15-20-12-18(23)14-22/h1-2,4-9,12,15H,3,10-11,13-14H2
• InChIKey: LPNBTXZXEFIPDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenyl)pyridine
• IUPAC传统名: 2-(4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenyl)pyridine
• 别名: 8-(4-pyridin-2-ylbenzyl)-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): -0.16752687
• LogD (pH = 7.4): 1.8475349
• Log P: 2.368161
• 摩尔折射率: 92.446 cm^3
• 极化性: 36.778316 Å^3
• 极化表面积: 33.95 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: 1.58
• LOG S: -1.76
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3