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

• ChemBase编号: 563505
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)N2[C@H](COC)CCC2)ccc1)C
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C17H23N5O2/c1-12-14(16-20-18-11-21(16)2)7-4-8-15(12)19-17(23)22-9-5-6-13(22)10-24-3/h4,7-8,11,13H,5-6,9-10H2,1-3H3,(H,19,23)/t13-/m0/s1
• InChIKey: YIZWKOJTTIZTSW-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.303365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.425979
• LogD (pH = 7.4): 1.4262933
• Log P: 1.4262978
• 摩尔折射率: 105.8563 cm^3
• 极化性: 35.25034 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.56
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4