(2S)-N-[3-(1H-pyrazol-1-yl)phenyl]-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 358755
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: N1(C(=O)c2ncn[nH]2)[C@H](C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ncn[nH]1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H17N7O2/c25-16(14-6-2-8-23(14)17(26)15-18-11-19-22-15)21-12-4-1-5-13(10-12)24-9-3-7-20-24/h1,3-5,7,9-11,14H,2,6,8H2,(H,21,25)(H,18,19,22)/t14-/m0/s1
• InChIKey: QWDNDLRZWJBUSJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[3-(1H-pyrazol-1-yl)phenyl]-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[3-(pyrazol-1-yl)phenyl]-1-(2H-1,2,4-triazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: N-[3-(1H-pyrazol-1-yl)phenyl]-1-(1H-1,2,4-triazol-5-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 6.1523323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7972932
• LogD (pH = 7.4): -0.2331812
• Log P: 0.88230497
• 摩尔折射率: 97.2784 cm^3
• 极化性: 35.489742 Å^3
• 极化表面积: 108.8 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: 5
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.39
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4