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

• ChemBase编号: 446081
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1nc([nH]c1)C
• Canonical SMILES: O=C(C1CCCN1Cc1c[nH]c(n1)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H21N5OS/c1-13-20-9-16(22-13)10-24-8-2-3-18(24)19(25)23-15-6-4-14(5-7-15)17-11-26-12-21-17/h4-7,9,11-12,18H,2-3,8,10H2,1H3,(H,20,22)(H,23,25)
• InChIKey: MEIKJGBIBXRPNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.912959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78427625
• LogD (pH = 7.4): 2.096583
• Log P: 2.2226167
• 摩尔折射率: 103.0948 cm^3
• 极化性: 40.258957 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: 2.51
• LOG S: -4.11
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5