1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-{5-[4-(prop-2-en-1-yloxy)phenyl]-2H-1,2,3,4-tetrazol-2-yl}ethan-1-one

• ChemBase编号: 858341
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1(nc(nn1)c1ccc(cc1)OCC=C)CC(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: C=CCOc1ccc(cc1)c1nnn(n1)CC(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H21N7O2/c1-2-10-28-17-6-4-15(5-7-17)19-21-23-26(22-19)13-18(27)24-8-3-9-25-14-20-11-16(25)12-24/h2,4-7,11,14H,1,3,8-10,12-13H2
• InChIKey: DUAMOGCMOIIPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-{5-[4-(prop-2-en-1-yloxy)phenyl]-2H-1,2,3,4-tetrazol-2-yl}ethan-1-one
• IUPAC传统名: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-{5-[4-(prop-2-en-1-yloxy)phenyl]-1,2,3,4-tetrazol-2-yl}ethanone
• 别名: 8-({5-[4-(allyloxy)phenyl]-2H-tetrazol-2-yl}acetyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9075286
• LogD (pH = 7.4): 1.441394
• Log P: 1.4772028
• 摩尔折射率: 127.2003 cm^3
• 极化性: 39.567947 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.36
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6