{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 708554
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(noc1CN(Cc1n[nH]c2c1CCCCC2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H25N5O2/c1-25(12-18-16-6-4-3-5-7-17(16)22-23-18)13-19-21-20(24-27-19)14-8-10-15(26-2)11-9-14/h8-11H,3-7,12-13H2,1-2H3,(H,22,23)
• InChIKey: XTEXCSADSGYKKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl){[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 15.422957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.421119
• LogD (pH = 7.4): 3.756438
• Log P: 3.762935
• 摩尔折射率: 116.3106 cm^3
• 极化性: 40.000935 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.73
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5