4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 772623
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCOC(C1)Cn1cccn1)C
• InChI: InChI=1S/C17H25N5O2/c1-3-6-14-11-16(20(2)19-14)17(23)21-8-5-10-24-15(12-21)13-22-9-4-7-18-22/h4,7,9,11,15H,3,5-6,8,10,12-13H2,1-2H3
• InChIKey: YULKWOXOLWAOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(2-methyl-5-propylpyrazole-3-carbonyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0261633
• LogD (pH = 7.4): 1.0263786
• Log P: 1.0263814
• 摩尔折射率: 114.1326 cm^3
• 极化性: 34.62784 Å^3
• 极化表面积: 65.18 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: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.67
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5