(2S)-1-({3-[(dimethyl-1H-1,2,4-triazol-5-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 442868
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nc(nn1C)C)NC(=O)c1cc(CN2[C@H](C(=O)N)CCC2)ccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cccc(c1)C(=O)Nc1nc(nn1C)C
• InChI: InChI=1S/C17H22N6O2/c1-11-19-17(22(2)21-11)20-16(25)13-6-3-5-12(9-13)10-23-8-4-7-14(23)15(18)24/h3,5-6,9,14H,4,7-8,10H2,1-2H3,(H2,18,24)(H,19,20,21,25)/t14-/m0/s1
• InChIKey: RXJCQARYVQXQJD-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({3-[(dimethyl-1H-1,2,4-triazol-5-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-({3-[(dimethyl-1,2,4-triazol-3-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2S)-1-(3-{[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)amino]carbonyl}benzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.720552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21914119
• LogD (pH = 7.4): 1.0391227
• Log P: 1.1467491
• 摩尔折射率: 107.5025 cm^3
• 极化性: 35.472206 Å^3
• 极化表面积: 106.14 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: 5
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.17
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5