3-cyclopropyl-1-phenyl-5-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylmethyl}-1H-1,2,4-triazole

• ChemBase编号: 359830
• 分子式: C18H19N5S
• 平均质量: 337.44196
• 单一同位素质量: 337.13611663
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)Cc1n2c(=NCCC2)sc1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1Cc1csc2=NCCCn12)C1CC1
• InChI: InChI=1S/C18H19N5S/c1-2-5-14(6-3-1)23-16(20-17(21-23)13-7-8-13)11-15-12-24-18-19-9-4-10-22(15)18/h1-3,5-6,12-13H,4,7-11H2
• InChIKey: MXNYODHOYLWCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-phenyl-5-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylmethyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-phenyl-5-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylmethyl}-1,2,4-triazole
• 别名: 3-[(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

理论计算性质

JChem

• 极化性: 37.381622 Å^3
• 极化表面积: 46.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8095756
• LogD (pH = 7.4): 2.995475
• Log P: 3.08932
• 摩尔折射率: 99.3453 cm^3

Provided by Chembridge

• 极化表面积: 46.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.44