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

• ChemBase编号: 553143
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1nc(no1)CCC)C
• Canonical SMILES: CCCc1noc(n1)CN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C16H25N5O/c1-3-7-15-17-16(22-20-15)11-21(2)10-14-12-8-5-4-6-9-13(12)18-19-14/h3-11H2,1-2H3,(H,18,19)
• InChIKey: WBHWHGZRXLMTHQ-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-propyl-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-propyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methyl[(3-propyl-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): 3.0368001
• LogD (pH = 7.4): 3.1826725
• Log P: 3.1848886
• 摩尔折射率: 88.2886 cm^3
• 极化性: 32.661644 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.1
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4