ethyl 1-(4-methylphenyl)-5-({[2-(1H-1,2,4-triazol-1-yl)ethyl]amino}methyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 384801
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c(n(nc1)c1ccc(cc1)C)CNCCn1ncnc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCCn1ncnc1)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N6O2/c1-3-26-18(25)16-10-21-24(15-6-4-14(2)5-7-15)17(16)11-19-8-9-23-13-20-12-22-23/h4-7,10,12-13,19H,3,8-9,11H2,1-2H3
• InChIKey: ALIGTTOUDYWLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-methylphenyl)-5-({[2-(1H-1,2,4-triazol-1-yl)ethyl]amino}methyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-methylphenyl)-5-({[2-(1,2,4-triazol-1-yl)ethyl]amino}methyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(4-methylphenyl)-5-({[2-(1H-1,2,4-triazol-1-yl)ethyl]amino}methyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26463866
• LogD (pH = 7.4): 1.744678
• Log P: 1.9541819
• 摩尔折射率: 111.5268 cm^3
• 极化性: 37.928757 Å^3
• 极化表面积: 86.86 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: 1
• Log P: 2.74
• LOG S: -3.99
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7