4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 579258
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H21N5O2S/c1-13-4-5-17(26-13)15-10-16(21-20-15)18(24)22-7-3-9-25-14(11-22)12-23-8-2-6-19-23/h2,4-6,8,10,14H,3,7,9,11-12H2,1H3,(H,20,21)
• InChIKey: NEINJFXOXDCWJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.962797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0820355
• LogD (pH = 7.4): 2.070879
• Log P: 2.0823152
• 摩尔折射率: 111.8076 cm^3
• 极化性: 38.784904 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 0.52
• LOG S: -2.35
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4