1-(2,5-dimethylphenyl)-5-[1-(pyrrolidin-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 415991
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(c(nc(n1)Cn1ncnc1)C(CN1CCCC1)C)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1C(CN1CCCC1)C)Cn1cncn1)C
• InChI: InChI=1S/C20H27N7/c1-15-6-7-16(2)18(10-15)27-20(17(3)11-25-8-4-5-9-25)23-19(24-27)12-26-14-21-13-22-26/h6-7,10,13-14,17H,4-5,8-9,11-12H2,1-3H3
• InChIKey: PKLNMDQSBNQBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylphenyl)-5-[1-(pyrrolidin-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,5-dimethylphenyl)-5-[1-(pyrrolidin-1-yl)propan-2-yl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2,5-dimethylphenyl)-5-(1-methyl-2-pyrrolidin-1-ylethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.033867348
• LogD (pH = 7.4): 1.6844798
• Log P: 3.3082945
• 摩尔折射率: 120.5616 cm^3
• 极化性: 40.938507 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 3.01
• LOG S: -3.43
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6