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

• ChemBase编号: 531907
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(C1(C)CC1)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C20H33N5O/c1-20(9-10-20)19(26)25-13-7-16(8-14-25)18-22-21-17(23(18)2)15-24-11-5-3-4-6-12-24/h16H,3-15H2,1-2H3
• InChIKey: ZFFYNVLNLBEMNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2663043
• LogD (pH = 7.4): 1.3135316
• Log P: 1.5998937
• 摩尔折射率: 105.0768 cm^3
• 极化性: 39.87799 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.84
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4