[(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine

• ChemBase编号: 589040
• 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]c(c1)C1CC1)C
• Canonical SMILES: CCn1ncnc1CN(Cc1cc([nH]n1)C1CC1)C
• InChI: InChI=1S/C13H20N6/c1-3-19-13(14-9-15-19)8-18(2)7-11-6-12(17-16-11)10-4-5-10/h6,9-10H,3-5,7-8H2,1-2H3,(H,16,17)
• InChIKey: CDRKIOQRWCYRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(2-ethyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.07334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7436401
• LogD (pH = 7.4): 0.8183759
• Log P: 0.81941706
• 摩尔折射率: 86.8747 cm^3
• 极化性: 28.027254 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.06
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6