6-{1-[2-(1H-imidazol-5-yl)ethyl]-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 393113
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: n1c(n(nc1C1COCC1)CCc1[nH]cnc1)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)c1nc(nn1CCc1cnc[nH]1)C1COCC1
• InChI: InChI=1S/C15H19N7O2/c23-13-2-1-12(19-20-13)15-18-14(10-4-6-24-8-10)21-22(15)5-3-11-7-16-9-17-11/h7,9-10H,1-6,8H2,(H,16,17)(H,20,23)
• InChIKey: SWNDBOUFTGPYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(1H-imidazol-5-yl)ethyl]-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{2-[2-(3H-imidazol-4-yl)ethyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-yl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[1-[2-(1H-imidazol-5-yl)ethyl]-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.68656
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4767059
• LogD (pH = 7.4): -0.95118445
• Log P: -0.77369565
• 摩尔折射率: 98.1185 cm^3
• 极化性: 32.11314 Å^3
• 极化表面积: 110.08 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: 2
• Log P: -2.31
• LOG S: -0.94
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 5