{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine

• ChemBase编号: 474171
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c1(ncnn1CC)CN(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CCn1ncnc1CN(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C13H20N6/c1-3-19-13(14-9-15-19)8-18(2)7-12-10-5-4-6-11(10)16-17-12/h9H,3-8H2,1-2H3,(H,16,17)
• InChIKey: BVTGTRUBUWAOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(2-ethyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8741384
• LogD (pH = 7.4): 0.9665505
• Log P: 0.9678656
• 摩尔折射率: 87.4443 cm^3
• 极化性: 27.950705 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.12
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5