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

• ChemBase编号: 513196
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(nc(on1)CN(Cc1n[nH]c2c1CCCCC2)C)c1sccc1
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C17H21N5OS/c1-22(10-14-12-6-3-2-4-7-13(12)19-20-14)11-16-18-17(21-23-16)15-8-5-9-24-15/h5,8-9H,2-4,6-7,10-11H2,1H3,(H,19,20)
• InChIKey: ITPVJYIUKXOYJN-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}(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methyl{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 15.422957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2612827
• LogD (pH = 7.4): 3.5922735
• Log P: 3.59865
• 摩尔折射率: 106.7373 cm^3
• 极化性: 36.175022 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.83
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5