2-({[3-cyclopropyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyrimidine

• ChemBase编号: 504001
• 分子式: C18H19N5S
• 平均质量: 337.44196
• 单一同位素质量: 337.13611663
• SMILES: n1c(nn(c1CSc1ncccn1)CCc1ccccc1)C1CC1
• Canonical SMILES: c1ccc(cc1)CCn1nc(nc1CSc1ncccn1)C1CC1
• InChI: InChI=1S/C18H19N5S/c1-2-5-14(6-3-1)9-12-23-16(21-17(22-23)15-7-8-15)13-24-18-19-10-4-11-20-18/h1-6,10-11,15H,7-9,12-13H2
• InChIKey: LNEPXTHGCYAODK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-cyclopropyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyrimidine
• IUPAC传统名: 2-({[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}sulfanyl)pyrimidine
• 别名: 2-({[3-cyclopropyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}thio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7594495
• LogD (pH = 7.4): 3.7595482
• Log P: 3.7595494
• 摩尔折射率: 108.9831 cm^3
• 极化性: 36.81161 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.01
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 7