{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine

• ChemBase编号: 362566
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(ncnn1CC)CN(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CCn1ncnc1CN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C15H24N6/c1-3-21-15(16-11-17-21)10-20(2)9-14-12-7-5-4-6-8-13(12)18-19-14/h11H,3-10H2,1-2H3,(H,18,19)
• InChIKey: DKMZXCXOZPVHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[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-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.422958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7632068
• LogD (pH = 7.4): 1.8556868
• Log P: 1.857003
• 摩尔折射率: 96.6463 cm^3
• 极化性: 31.628521 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: 2.34
• LOG S: -2.29
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5