2-methyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 710202
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(=O)NCC1C
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C14H24N4O/c1-4-6-18-12(3)13(9-16-18)10-17-7-5-14(19)15-8-11(17)2/h9,11H,4-8,10H2,1-3H3,(H,15,19)
• InChIKey: XDTNVABIUBISOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 2-methyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.38633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7125264
• LogD (pH = 7.4): 0.05604059
• Log P: 0.7981739
• 摩尔折射率: 87.8791 cm^3
• 极化性: 29.237099 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4