3-(1-methyl-1H-imidazol-2-yl)-6-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyridazine

• ChemBase编号: 380349
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n12c(nnc1CCN(c1nnc(c3n(ccn3)C)cc1)CC2)C1OCCC1
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)N1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C18H22N8O/c1-24-9-7-19-17(24)13-4-5-15(21-20-13)25-8-6-16-22-23-18(26(16)11-10-25)14-3-2-12-27-14/h4-5,7,9,14H,2-3,6,8,10-12H2,1H3
• InChIKey: WEYKZTULIKYABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-6-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyridazine
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-6-[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyridazine
• 别名: 7-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-3-(tetrahydrofuran-2-yl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5665436
• LogD (pH = 7.4): 0.5686828
• Log P: 0.56871015
• 摩尔折射率: 114.0057 cm^3
• 极化性: 37.89786 Å^3
• 极化表面积: 86.78 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: 0
• Log P: -0.98
• LOG S: -2.35
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 3