ethyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 648883
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(nc(on1)CN(CCn1nccc1)CC)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CCN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)CCn1cccn1
• InChI: InChI=1S/C22H29N5O/c1-3-26(15-16-27-14-6-13-23-27)17-20-24-21(25-28-20)22(11-4-5-12-22)19-9-7-18(2)8-10-19/h6-10,13-14H,3-5,11-12,15-17H2,1-2H3
• InChIKey: CIGIIVQVOWUOHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: ethyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-ethyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5963466
• LogD (pH = 7.4): 4.6348586
• Log P: 4.6937857
• 摩尔折射率: 133.642 cm^3
• 极化性: 42.2424 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.21
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7