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

• ChemBase编号: 681606
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2cnc(nc2)c2occc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H24N6O2/c1-24-17(22-23-18(24)13-26)9-14-4-6-25(7-5-14)12-15-10-20-19(21-11-15)16-3-2-8-27-16/h2-3,8,10-11,14,26H,4-7,9,12-13H2,1H3
• InChIKey: QEIOXCFEKRMRIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.224819
• LogD (pH = 7.4): -0.4350666
• Log P: 0.40673095
• 摩尔折射率: 114.0896 cm^3
• 极化性: 39.062805 Å^3
• 极化表面积: 93.1 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: 7
• 质子供体: 1
• Log P: -0.51
• LOG S: -1.76
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 6