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

• ChemBase编号: 696236
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1)C1CCSCC1
• Canonical SMILES: O=C(C1CCCN1C1CCSCC1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H26N4OS/c1-15-21-10-12-23(15)17-6-4-16(5-7-17)22-20(25)19-3-2-11-24(19)18-8-13-26-14-9-18/h4-7,10,12,18-19H,2-3,8-9,11,13-14H2,1H3,(H,22,25)
• InChIKey: RJUSELSTGIQUAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.551209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3142378
• LogD (pH = 7.4): 1.2646837
• Log P: 2.4590979
• 摩尔折射率: 118.4785 cm^3
• 极化性: 41.923576 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4