6-[3-(1-phenylcyclopropyl)-1-propyl-1H-1,2,4-triazol-5-yl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 775355
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(c2nc(C3(CC3)c3ccccc3)nn2CCC)c(=O)n2c(nc1)scc2
• Canonical SMILES: CCCn1nc(nc1c1cnc2n(c1=O)ccs2)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H19N5OS/c1-2-10-25-16(15-13-21-19-24(17(15)26)11-12-27-19)22-18(23-25)20(8-9-20)14-6-4-3-5-7-14/h3-7,11-13H,2,8-10H2,1H3
• InChIKey: BCAXVHKBDOHKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1-phenylcyclopropyl)-1-propyl-1H-1,2,4-triazol-5-yl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[5-(1-phenylcyclopropyl)-2-propyl-1,2,4-triazol-3-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-[3-(1-phenylcyclopropyl)-1-propyl-1H-1,2,4-triazol-5-yl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1553802
• LogD (pH = 7.4): 5.1553807
• Log P: 5.1553807
• 摩尔折射率: 128.2087 cm^3
• 极化性: 40.21467 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.28
• 极化表面积: 65.08 Å^2
• 可自由旋转的化学键: 5