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

• ChemBase编号: 712209
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(n(ccn1)C)CN1C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1nccn1C)Nc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C19H21N5OS/c1-23-10-8-20-18(23)11-24-9-2-3-17(24)19(25)22-15-6-4-14(5-7-15)16-12-26-13-21-16/h4-8,10,12-13,17H,2-3,9,11H2,1H3,(H,22,25)
• InChIKey: RMGQHUWZVKKUNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.065092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5213296
• LogD (pH = 7.4): 2.2835922
• Log P: 2.3149226
• 摩尔折射率: 103.4 cm^3
• 极化性: 40.25624 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.03
• LOG S: -3.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5