3-(3-methyl-1H-1,2,4-triazol-5-yl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine

• ChemBase编号: 724763
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H21N7OS/c1-11-18-15(20-19-11)12-4-3-7-23(8-12)9-13-5-6-14(24-13)25-16-21-17-10-22(16)2/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,19,20)
• InChIKey: TZGVAINFKUFTSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.432318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64325607
• LogD (pH = 7.4): 1.098246
• Log P: 1.6568443
• 摩尔折射率: 100.0388 cm^3
• 极化性: 36.64531 Å^3
• 极化表面积: 88.66 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: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.73
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 5