methyl 4-[5-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 418411
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(noc1CN(CCn1nccc1)CC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCN(Cc1onc(n1)c1ccc(cc1)C(=O)OC)CCn1cccn1
• InChI: InChI=1S/C18H21N5O3/c1-3-22(11-12-23-10-4-9-19-23)13-16-20-17(21-26-16)14-5-7-15(8-6-14)18(24)25-2/h4-10H,3,11-13H2,1-2H3
• InChIKey: YYALXJOYLHGXCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({ethyl[2-(pyrazol-1-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-[5-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2013859
• LogD (pH = 7.4): 2.6198792
• Log P: 2.7900505
• 摩尔折射率: 119.7212 cm^3
• 极化性: 37.207928 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.54
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7