5-[(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 818841
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)Cc1sc(nc1C)N
• Canonical SMILES: Nc1nc(c(s1)Cc1nc(nn1c1ccccc1)C1CC1)C
• InChI: InChI=1S/C16H17N5S/c1-10-13(22-16(17)18-10)9-14-19-15(11-7-8-11)20-21(14)12-5-3-2-4-6-12/h2-6,11H,7-9H2,1H3,(H2,17,18)
• InChIKey: QJAREWQSJHQVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-[(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1,3-thiazol-2-amine
• 别名: 5-[(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 17.13909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3395064
• LogD (pH = 7.4): 3.4303584
• Log P: 3.4316552
• 摩尔折射率: 88.5377 cm^3
• 极化性: 33.256382 Å^3
• 极化表面积: 69.62 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: 1
• Log P: 3.24
• LOG S: -4.24
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 4