7-{[5-(3-chlorophenyl)furan-2-yl]methyl}-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 451943
• 分子式: C25H25ClN4O
• 平均质量: 432.9452
• 单一同位素质量: 432.17168912
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1oc(cc1)c1cc(Cl)ccc1)CC2
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C25H25ClN4O/c26-21-8-4-7-20(17-21)23-11-10-22(31-23)18-29-14-13-25-28-27-24(30(25)16-15-29)12-9-19-5-2-1-3-6-19/h1-8,10-11,17H,9,12-16,18H2
• InChIKey: LSJHTESIOUWSDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[5-(3-chlorophenyl)furan-2-yl]methyl}-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{[5-(3-chlorophenyl)furan-2-yl]methyl}-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-{[5-(3-chlorophenyl)-2-furyl]methyl}-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9825974
• LogD (pH = 7.4): 3.755969
• Log P: 4.5560155
• 摩尔折射率: 125.3114 cm^3
• 极化性: 48.511078 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -6.54
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6