1-(1H-imidazol-4-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 742537
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C(C1CCCN1Cc1nc[nH]c1)Nc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C18H19N5OS/c24-18(17-2-1-7-23(17)9-15-8-19-11-20-15)22-14-5-3-13(4-6-14)16-10-25-12-21-16/h3-6,8,10-12,17H,1-2,7,9H2,(H,19,20)(H,22,24)
• InChIKey: JPBRYTAOSKWIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(1H-imidazol-4-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 12.678658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0812979
• LogD (pH = 7.4): 2.044867
• Log P: 2.099552
• 摩尔折射率: 98.6541 cm^3
• 极化性: 38.494762 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.42
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5