2-[1-cyclopentyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 827643
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H29N5O2S/c1-22-14-20-21-19(22)27-18-7-6-17(26-18)13-23-9-10-24(15-4-2-3-5-15)16(12-23)8-11-25/h6-7,14-16,25H,2-5,8-13H2,1H3
• InChIKey: CCBQFWIHVAMBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclopentyl-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperazin-2-yl]ethanol
• 别名: 2-[1-cyclopentyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3878596
• LogD (pH = 7.4): 0.27994627
• Log P: 1.7133803
• 摩尔折射率: 109.7612 cm^3
• 极化性: 41.87816 Å^3
• 极化表面积: 70.56 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: 7
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.5
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 7