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

• ChemBase编号: 773665
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(n(cnn1)CC)CN1[C@H](C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: CCn1cnnc1CN1CCC[C@H]1C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H22N6OS/c1-2-24-12-21-23-18(24)10-25-9-3-4-17(25)19(26)22-15-7-5-14(6-8-15)16-11-27-13-20-16/h5-8,11-13,17H,2-4,9-10H2,1H3,(H,22,26)/t17-/m0/s1
• InChIKey: XUUXAEZVUOOUFM-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.065091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.37774
• LogD (pH = 7.4): 1.7050046
• Log P: 1.7112788
• 摩尔折射率: 108.3648 cm^3
• 极化性: 41.220303 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.92
• LOG S: -3.63
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6