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

• ChemBase编号: 326059
• 分子式: C16H20ClFN4
• 平均质量: 322.8082032
• 单一同位素质量: 322.13605256
• SMILES: n12c(nnc1CCN(Cc1c(F)cccc1Cl)CC2)C(C)C
• Canonical SMILES: Fc1cccc(c1CN1CCn2c(CC1)nnc2C(C)C)Cl
• InChI: InChI=1S/C16H20ClFN4/c1-11(2)16-20-19-15-6-7-21(8-9-22(15)16)10-12-13(17)4-3-5-14(12)18/h3-5,11H,6-10H2,1-2H3
• InChIKey: GZBUASNQODQEFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-chloro-6-fluorophenyl)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-6-fluorophenyl)methyl]-3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2-chloro-6-fluorobenzyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.85663927
• LogD (pH = 7.4): 2.5623527
• Log P: 3.0358577
• 摩尔折射率: 88.0017 cm^3
• 极化性: 32.70825 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.42
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2