1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one

• ChemBase编号: 574291
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(CC(=O)N2CC(Cc3cc(CO)ccc3)CC2)[nH]nc1C
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C17H22N4O2/c1-12-18-16(20-19-12)9-17(23)21-6-5-14(10-21)7-13-3-2-4-15(8-13)11-22/h2-4,8,14,22H,5-7,9-11H2,1H3,(H,18,19,20)
• InChIKey: LMFBONUTHYTFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(5-methyl-2H-1,2,4-triazol-3-yl)ethanone
• 别名: [3-({1-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Log P: 1.441821
• 摩尔折射率: 89.4688 cm^3
• 极化性: 33.444294 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.851484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4415499
• LogD (pH = 7.4): 1.42716

Provided by Chembridge

• Log P: 0.46
• LOG S: -1.89
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2