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

• ChemBase编号: 745473
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C20H22N4O2/c25-14-17-5-3-4-15(11-17)10-16-8-9-23(12-16)20(26)13-24-21-18-6-1-2-7-19(18)22-24/h1-7,11,16,25H,8-10,12-14H2
• InChIKey: BMXLCLWGYUVRBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1867688
• LogD (pH = 7.4): 2.1867692
• Log P: 2.1867692
• 摩尔折射率: 110.8209 cm^3
• 极化性: 39.185986 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.13
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5