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

• ChemBase编号: 858015
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CC(Cc3cc(CO)ccc3)CC2)cc1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H23N5O2/c27-14-19-3-1-2-17(11-19)10-18-8-9-25(13-18)21(28)12-16-4-6-20(7-5-16)26-15-22-23-24-26/h1-7,11,15,18,27H,8-10,12-14H2
• InChIKey: VYGFVKIMDAHGPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8706211
• LogD (pH = 7.4): 1.8706211
• Log P: 1.8706211
• 摩尔折射率: 109.4406 cm^3
• 极化性: 41.0733 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.32
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6