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

• ChemBase编号: 855558
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(Cc2ncc(nc2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H29N7O/c1-15-11-21-17(12-20-15)13-25-5-3-16(4-6-25)19-23-22-18(24(19)2)14-26-7-9-27-10-8-26/h11-12,16H,3-10,13-14H2,1-2H3
• InChIKey: WGRJYNUNAZGNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-methyl-5-{1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(4-methyl-5-{1-[(5-methylpyrazin-2-yl)methyl]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): -2.445742
• LogD (pH = 7.4): -1.0910498
• Log P: -0.9742762
• 摩尔折射率: 105.605 cm^3
• 极化性: 40.062355 Å^3
• 极化表面积: 72.2 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: 7
• 质子供体: 0
• Log P: -0.44
• LOG S: -1.83
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5