4-chloro-2-{[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol

• ChemBase编号: 445769
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n12c(nnc1CCN(Cc1c(ccc(c1)Cl)O)CC2)C1OCCC1
• Canonical SMILES: Clc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)C1CCCO1)O
• InChI: InChI=1S/C17H21ClN4O2/c18-13-3-4-14(23)12(10-13)11-21-6-5-16-19-20-17(22(16)8-7-21)15-2-1-9-24-15/h3-4,10,15,23H,1-2,5-9,11H2
• InChIKey: FZCOLHGWVVTVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-{[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol
• IUPAC传统名: 4-chloro-2-{[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol
• 别名: 4-chloro-2-{[3-(tetrahydro-2-furanyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.494139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4892593
• LogD (pH = 7.4): 1.1174859
• Log P: 1.2711425
• 摩尔折射率: 94.3045 cm^3
• 极化性: 35.528633 Å^3
• 极化表面积: 63.41 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -3.12
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3