5-(1-cyclopropyl-1H-pyrrol-2-yl)-1-(2,5-dimethylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 515410
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1c(ccc(c1)C)C)c1n(C2CC2)ccc1
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1c1cccn1C1CC1)Cn1cncn1)C
• InChI: InChI=1S/C20H21N7/c1-14-5-6-15(2)18(10-14)27-20(17-4-3-9-26(17)16-7-8-16)23-19(24-27)11-25-13-21-12-22-25/h3-6,9-10,12-13,16H,7-8,11H2,1-2H3
• InChIKey: HKWFCDZCSHCWQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopropyl-1H-pyrrol-2-yl)-1-(2,5-dimethylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(1-cyclopropylpyrrol-2-yl)-1-(2,5-dimethylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 5-(1-cyclopropyl-1H-pyrrol-2-yl)-1-(2,5-dimethylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.729438
• LogD (pH = 7.4): 3.7296522
• Log P: 3.729655
• 摩尔折射率: 127.7228 cm^3
• 极化性: 40.018505 Å^3
• 极化表面积: 66.35 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: 0
• Log P: 2.89
• LOG S: -4.29
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5