5-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 600729
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C14H22N6O/c1-11-16-14(18-17-11)12-4-3-6-20(12)10-13-15-5-7-19(13)8-9-21-2/h5,7,12H,3-4,6,8-10H2,1-2H3,(H,16,17,18)
• InChIKey: UCDRNISYAHCMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}pyrrolidin-2-yl)-5-methyl-2H-1,2,4-triazole
• 别名: 5-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.360156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.046864215
• LogD (pH = 7.4): 0.58761245
• Log P: 0.6505427
• 摩尔折射率: 81.5345 cm^3
• 极化性: 30.582706 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.4
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6