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

• ChemBase编号: 501642
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c([nH]nc1CCC(=O)N1CC(Cc2cc(CO)ccc2)CC1)N
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H23N5O2/c18-17-19-15(20-21-17)4-5-16(24)22-7-6-13(10-22)8-12-2-1-3-14(9-12)11-23/h1-3,9,13,23H,4-8,10-11H2,(H3,18,19,20,21)
• InChIKey: JFJVQWZTGYJTTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0715607
• LogD (pH = 7.4): 1.0676625
• Log P: 1.1037008
• 摩尔折射率: 93.751 cm^3
• 极化性: 34.666515 Å^3
• 极化表面积: 108.13 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: 4
• 质子供体: 3
• Log P: 0.11
• LOG S: -3.01
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 6