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

• ChemBase编号: 364295
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCOC(C1)Cn1cccn1)C
• InChI: InChI=1S/C17H25N5O2/c1-3-7-22-13-16(14(2)19-22)17(23)20-8-5-10-24-15(11-20)12-21-9-4-6-18-21/h4,6,9,13,15H,3,5,7-8,10-12H2,1-2H3
• InChIKey: MITAWCYETPYASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(3-methyl-1-propylpyrazole-4-carbonyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(3-methyl-1-propyl-1H-pyrazol-4-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): 0.84034324
• LogD (pH = 7.4): 0.8406028
• Log P: 0.8406061
• 摩尔折射率: 114.2998 cm^3
• 极化性: 34.626625 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: 0.32
• LOG S: -3.2
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5