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

• ChemBase编号: 834036
• 分子式: C14H19N5S
• 平均质量: 289.39916
• 单一同位素质量: 289.13611663
• SMILES: n1c(nn(c1CSc1ncccn1)CC)C1CCCC1
• Canonical SMILES: CCn1nc(nc1CSc1ncccn1)C1CCCC1
• InChI: InChI=1S/C14H19N5S/c1-2-19-12(10-20-14-15-8-5-9-16-14)17-13(18-19)11-6-3-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3
• InChIKey: DTHQEQKYPUSKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)methyl]sulfanyl}pyrimidine
• IUPAC传统名: 2-{[(5-cyclopentyl-2-ethyl-1,2,4-triazol-3-yl)methyl]sulfanyl}pyrimidine
• 别名: 2-{[(3-cyclopentyl-1-ethyl-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): 2.9495711
• LogD (pH = 7.4): 2.94967
• Log P: 2.9496713
• 摩尔折射率: 93.5661 cm^3
• 极化性: 30.982988 Å^3
• 极化表面积: 56.49 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: 2.6
• LOG S: -3.53
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5