5-[3-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 841851
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: n1(c(nc(n1)C1CC1)c1cnc(nc1)SC)C1Cc2c(C1)cccc2
• Canonical SMILES: CSc1ncc(cn1)c1nc(nn1C1Cc2c(C1)cccc2)C1CC1
• InChI: InChI=1S/C19H19N5S/c1-25-19-20-10-15(11-21-19)18-22-17(12-6-7-12)23-24(18)16-8-13-4-2-3-5-14(13)9-16/h2-5,10-12,16H,6-9H2,1H3
• InChIKey: URBNJLQLUWLVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-[5-cyclopropyl-2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]-2-(methylsulfanyl)pyrimidine
• 别名: 5-[3-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.355426
• LogD (pH = 7.4): 4.355451
• Log P: 4.3554516
• 摩尔折射率: 122.9773 cm^3
• 极化性: 38.529144 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.7
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4