3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 719871
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: c1(nc(cs1)CNC(=O)CCc1c(ncs1)C)N1CCCC1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C15H20N4OS2/c1-11-13(22-10-17-11)4-5-14(20)16-8-12-9-21-15(18-12)19-6-2-3-7-19/h9-10H,2-8H2,1H3,(H,16,20)
• InChIKey: ZSTDTXBWZZLNIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.877245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.057016
• LogD (pH = 7.4): 2.0577188
• Log P: 2.0577278
• 摩尔折射率: 89.1652 cm^3
• 极化性: 33.63632 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6