N-[3-(2-methoxyethoxy)phenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 713882
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cc(OCCOC)ccc2)CCC1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C17H23N5O3/c1-12-18-16(21-20-12)15-7-4-8-22(15)17(23)19-13-5-3-6-14(11-13)25-10-9-24-2/h3,5-6,11,15H,4,7-10H2,1-2H3,(H,19,23)(H,18,20,21)
• InChIKey: OBZFCFNLQSTCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyethoxy)phenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[3-(2-methoxyethoxy)phenyl]-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-[3-(2-methoxyethoxy)phenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.333546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.806557
• LogD (pH = 7.4): 1.7607737
• Log P: 1.8072257
• 摩尔折射率: 95.6096 cm^3
• 极化性: 35.359406 Å^3
• 极化表面积: 92.37 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: 0.3
• LOG S: -3.29
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 6