[4-methyl-5-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 443852
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2oc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H22N6O2/c1-22-16(11-24)20-21-17(22)12-3-2-8-23(9-12)10-13-4-5-15(25-13)14-6-7-18-19-14/h4-7,12,24H,2-3,8-11H2,1H3,(H,18,19)
• InChIKey: DBTJXKHLXBYELG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.114105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7582338
• LogD (pH = 7.4): -1.0388432
• Log P: 0.23139547
• 摩尔折射率: 95.6142 cm^3
• 极化性: 36.484783 Å^3
• 极化表面积: 96.0 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: 2
• Log P: 0.29
• LOG S: -2.25
• 极化表面积: 96.0 Å^2
• 可自由旋转的化学键: 5