3-benzyl-7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 582568
• 分子式: C24H25ClN4O
• 平均质量: 420.9345
• 单一同位素质量: 420.17168912
• SMILES: n12c(nnc1CCN(C(=O)C1(c3ccc(cc3)Cl)CCC1)CC2)Cc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C24H25ClN4O/c25-20-9-7-19(8-10-20)24(12-4-13-24)23(30)28-14-11-21-26-27-22(29(21)16-15-28)17-18-5-2-1-3-6-18/h1-3,5-10H,4,11-17H2
• InChIKey: HPECJYFBJSNEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-benzyl-7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-benzyl-7-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-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): 3.9002619
• LogD (pH = 7.4): 3.900574
• Log P: 3.900578
• 摩尔折射率: 119.5606 cm^3
• 极化性: 45.394337 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4