1-({4-methyl-5-[1-(pyridazin-3-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

• ChemBase编号: 455595
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(c2nnccc2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)c1cccnn1
• InChI: InChI=1S/C18H27N7O/c1-23-17(13-24-10-6-15(26)7-11-24)21-22-18(23)14-4-3-9-25(12-14)16-5-2-8-19-20-16/h2,5,8,14-15,26H,3-4,6-7,9-13H2,1H3
• InChIKey: WGOZERJIEQSGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(pyridazin-3-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({4-methyl-5-[1-(pyridazin-3-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-{[4-methyl-5-(1-pyridazin-3-ylpiperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5013958
• LogD (pH = 7.4): -0.5415421
• Log P: -0.49564362
• 摩尔折射率: 104.2511 cm^3
• 极化性: 37.858994 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.93
• LOG S: -1.31
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4