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

• ChemBase编号: 535248
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n1c(noc1CN(Cc1n[nH]c2c1CCCCC2)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C21H25N5O3/c1-26(12-18-16-6-4-3-5-7-17(16)23-24-18)13-19-22-20(25-29-19)14-8-10-15(11-9-14)21(27)28-2/h8-11H,3-7,12-13H2,1-2H3,(H,23,24)
• InChIKey: XQNBKLYGJXLXOK-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.6731594
• LogD (pH = 7.4): 4.0080047
• Log P: 4.014488
• 摩尔折射率: 121.8727 cm^3
• 极化性: 41.91911 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.49
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6