4-({4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase编号: 728321
• 分子式: C20H24N8O
• 平均质量: 392.45756
• 单一同位素质量: 392.20730743
• SMILES: n1(c(nnc1C1CCN(Cc2c3c(non3)ccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc2c1non2)Cn1cncc1
• InChI: InChI=1S/C20H24N8O/c1-2-28-18(13-27-11-8-21-14-27)22-23-20(28)15-6-9-26(10-7-15)12-16-4-3-5-17-19(16)25-29-24-17/h3-5,8,11,14-15H,2,6-7,9-10,12-13H2,1H3
• InChIKey: KYPVWMJGEMWUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC传统名: 4-({4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• 别名: 4-({4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3917441
• LogD (pH = 7.4): -0.18932737
• Log P: 1.0618402
• 摩尔折射率: 111.5218 cm^3
• 极化性: 42.042374 Å^3
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.24
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6