3-{[3-cyclopentyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase编号: 729302
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1c(n(nc1C1CCCC1)CCO)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: OCCn1nc(nc1CC1C(=O)NCCN1C(C)C)C1CCCC1
• InChI: InChI=1S/C17H29N5O2/c1-12(2)21-8-7-18-17(24)14(21)11-15-19-16(13-5-3-4-6-13)20-22(15)9-10-23/h12-14,23H,3-11H2,1-2H3,(H,18,24)
• InChIKey: UBOIIFPEGPVIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-cyclopentyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 3-{[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl}-4-isopropylpiperazin-2-one
• 别名: 3-{[3-cyclopentyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-isopropylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.0484705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32870525
• LogD (pH = 7.4): 1.0435048
• Log P: 1.0673519
• 摩尔折射率: 103.9697 cm^3
• 极化性: 35.638474 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.74
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6