3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 506293
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c([nH]nc1CCC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1)N
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCc1n[nH]c(n1)N)OC
• InChI: InChI=1S/C17H23N5O3/c1-24-12-3-4-14(25-2)13(9-12)11-7-8-22(10-11)16(23)6-5-15-19-17(18)21-20-15/h3-4,9,11H,5-8,10H2,1-2H3,(H3,18,19,20,21)
• InChIKey: DCXIVUSICUIOAJ-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-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
• 别名: 3-{3-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0200275
• LogD (pH = 7.4): 1.0160872
• Log P: 1.052125
• 摩尔折射率: 95.2605 cm^3
• 极化性: 35.428783 Å^3
• 极化表面积: 106.36 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: 2
• Log P: 0.74
• LOG S: -2.35
• 极化表面积: 106.36 Å^2
• 可自由旋转的化学键: 6