3-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 779581
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1c(nn(c1CCCn1nc(cc1C)C)Cc1ccc(cc1)C)C1CC1
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(nc1CCCn1nc(cc1C)C)C1CC1
• InChI: InChI=1S/C21H27N5/c1-15-6-8-18(9-7-15)14-26-20(22-21(24-26)19-10-11-19)5-4-12-25-17(3)13-16(2)23-25/h6-9,13,19H,4-5,10-12,14H2,1-3H3
• InChIKey: OFRXEPYGTMGPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(4-methylbenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1798162
• LogD (pH = 7.4): 4.1832438
• Log P: 4.1832876
• 摩尔折射率: 127.8515 cm^3
• 极化性: 39.379482 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.52
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7