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

• ChemBase编号: 620180
• 分子式: C21H35N7
• 平均质量: 385.5495
• 单一同位素质量: 385.29539416
• SMILES: n1(c(nnc1C1CCN(Cc2cn(nc2)CC)CC1)CN1CCCCCC1)C
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C21H35N7/c1-3-28-16-18(14-22-28)15-27-12-8-19(9-13-27)21-24-23-20(25(21)2)17-26-10-6-4-5-7-11-26/h14,16,19H,3-13,15,17H2,1-2H3
• InChIKey: NTKODJLWAWLMMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.79722
• LogD (pH = 7.4): 0.5582088
• Log P: 1.5463299
• 摩尔折射率: 127.17 cm^3
• 极化性: 43.480698 Å^3
• 极化表面积: 55.01 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.68
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6