N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 547721
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1(c(nnc1)CNC(=O)CN1CCN(CCC1)C)C1CCCCC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C17H30N6O/c1-21-8-5-9-22(11-10-21)13-17(24)18-12-16-20-19-14-23(16)15-6-3-2-4-7-15/h14-15H,2-13H2,1H3,(H,18,24)
• InChIKey: NOOUMQWLKHEXLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.316371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2394958
• LogD (pH = 7.4): -1.5015304
• Log P: -0.26636997
• 摩尔折射率: 96.7286 cm^3
• 极化性: 36.613914 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.66
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5