4-({4-methyl-5-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 499361
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1C1CCN(c2nnc(cc2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H27N7O/c1-14-3-4-16(20-19-14)25-7-5-15(6-8-25)18-22-21-17(23(18)2)13-24-9-11-26-12-10-24/h3-4,15H,5-13H2,1-2H3
• InChIKey: XCNPSVQOXODTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.16620804
• LogD (pH = 7.4): -0.058222562
• Log P: -0.05674095
• 摩尔折射率: 104.3468 cm^3
• 极化性: 37.855198 Å^3
• 极化表面积: 72.2 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: 0
• Log P: 0.03
• LOG S: -2.13
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4