1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole

• ChemBase编号: 473734
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: c1(nnn(c1)Cc1nc(sc1)C)c1c(Cn2nccc2)cccc1
• Canonical SMILES: Cc1scc(n1)Cn1nnc(c1)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H16N6S/c1-13-19-15(12-24-13)10-23-11-17(20-21-23)16-6-3-2-5-14(16)9-22-8-4-7-18-22/h2-8,11-12H,9-10H2,1H3
• InChIKey: BTHQDAKYCSLGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[2-(pyrazol-1-ylmethyl)phenyl]-1,2,3-triazole
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7923691
• LogD (pH = 7.4): 2.793428
• Log P: 2.7934413
• 摩尔折射率: 115.3381 cm^3
• 极化性: 36.255314 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.01
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5