3-amino-1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 436727
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C1(C(=O)O)(CN(Cc2cc(c(cc2C)C)Cn2ncnc2)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C17H23N5O2/c1-12-5-13(2)15(8-22-11-19-10-20-22)6-14(12)7-21-4-3-17(18,9-21)16(23)24/h5-6,10-11H,3-4,7-9,18H2,1-2H3,(H,23,24)
• InChIKey: IUYIXYQIJHLWHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.445084
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4606926
• LogD (pH = 7.4): -1.2501572
• Log P: -1.2532978
• 摩尔折射率: 104.014 cm^3
• 极化性: 35.02775 Å^3
• 极化表面积: 97.27 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: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -4.34
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 5