7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 364858
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: n12c(nnc1CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2)C(C)C
• Canonical SMILES: COc1cc(Cl)c(cc1OC)CN1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C18H25ClN4O2/c1-12(2)18-21-20-17-5-6-22(7-8-23(17)18)11-13-9-15(24-3)16(25-4)10-14(13)19/h9-10,12H,5-8,11H2,1-4H3
• InChIKey: TTZCDADWEHORBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2-chloro-4,5-dimethoxybenzyl)-3-isopropyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38369268
• LogD (pH = 7.4): 2.0938022
• Log P: 2.5778134
• 摩尔折射率: 100.7117 cm^3
• 极化性: 38.07191 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.95
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 2