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

• ChemBase编号: 431525
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(nc(on1)CN(Cc1cn(nc1)C)CC)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CCN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C22H29N5O/c1-4-27(15-18-13-23-26(3)14-18)16-20-24-21(25-28-20)22(11-5-6-12-22)19-9-7-17(2)8-10-19/h7-10,13-14H,4-6,11-12,15-16H2,1-3H3
• InChIKey: VMKMMNJFDMQWRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9827578
• LogD (pH = 7.4): 4.606753
• Log P: 4.624899
• 摩尔折射率: 134.1656 cm^3
• 极化性: 42.238438 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.79
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6