5-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)-1,3-thiazole

• ChemBase编号: 503947
• 分子式: C15H17N5S2
• 平均质量: 331.45898
• 单一同位素质量: 331.09253757
• SMILES: c1(c2n(Cc3nc(sc3)C)ccn2)sc(nc1)N1CCCC1
• Canonical SMILES: Cc1scc(n1)Cn1ccnc1c1cnc(s1)N1CCCC1
• InChI: InChI=1S/C15H17N5S2/c1-11-18-12(10-21-11)9-20-7-4-16-14(20)13-8-17-15(22-13)19-5-2-3-6-19/h4,7-8,10H,2-3,5-6,9H2,1H3
• InChIKey: QOMUKOAKFGHLJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC传统名: 5-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• 别名: 2-methyl-4-{[2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1H-imidazol-1-yl]methyl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3499136
• LogD (pH = 7.4): 2.5413766
• Log P: 2.5446148
• 摩尔折射率: 99.186 cm^3
• 极化性: 33.881035 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.2
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4