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

• ChemBase编号: 852581
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1(nnnc1)CC(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C15H19N5O2/c21-10-14-3-1-2-12(7-14)6-13-4-5-19(8-13)15(22)9-20-11-16-17-18-20/h1-3,7,11,13,21H,4-6,8-10H2
• InChIKey: JTPBMPDXYJOJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (3-{[1-(1H-tetrazol-1-ylacetyl)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): 0.052897587
• LogD (pH = 7.4): 0.052897684
• Log P: 0.052897695
• 摩尔折射率: 94.7593 cm^3
• 极化性: 30.84777 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.01
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5