7-{[3-(4-chlorophenoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 420646
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: n12c(nnc1)CCN(Cc1cc(Oc3ccc(Cl)cc3)ccc1)CC2
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C19H19ClN4O/c20-16-4-6-17(7-5-16)25-18-3-1-2-15(12-18)13-23-9-8-19-22-21-14-24(19)11-10-23/h1-7,12,14H,8-11,13H2
• InChIKey: MFAATXUHCALPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(4-chlorophenoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{[3-(4-chlorophenoxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[3-(4-chlorophenoxy)benzyl]-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): 0.4996135
• LogD (pH = 7.4): 2.2700362
• Log P: 3.0268562
• 摩尔折射率: 100.384 cm^3
• 极化性: 37.884754 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.87
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4