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

• ChemBase编号: 608759
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: n1(c(nnc1C1CCN(c2nnccc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cccnn1)Cn1ccnc1C
• InChI: InChI=1S/C18H24N8/c1-3-26-17(13-25-12-9-19-14(25)2)22-23-18(26)15-6-10-24(11-7-15)16-5-4-8-20-21-16/h4-5,8-9,12,15H,3,6-7,10-11,13H2,1-2H3
• InChIKey: OQSISUMNYXSNIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.62236327
• LogD (pH = 7.4): 0.17603926
• Log P: 0.3985444
• 摩尔折射率: 103.7915 cm^3
• 极化性: 37.16645 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.05
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5