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

• ChemBase编号: 847063
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: n1c(scc1CCNC(=O)CCc1c(ncs1)C)c1ccncc1
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C17H18N4OS2/c1-12-15(24-11-20-12)2-3-16(22)19-9-6-14-10-23-17(21-14)13-4-7-18-8-5-13/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,19,22)
• InChIKey: BPWBMJUANDYCEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0223875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9001139
• LogD (pH = 7.4): 1.903701
• Log P: 1.903747
• 摩尔折射率: 105.3664 cm^3
• 极化性: 37.042225 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.26
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7