1,5-dimethyl-2-phenyl-4-(1-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazol-4-yl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 608114
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1nnn(c1)Cc1nc(sc1)C(C)C
• Canonical SMILES: CC(c1scc(n1)Cn1nnc(c1)c1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C20H22N6OS/c1-13(2)19-21-15(12-28-19)10-25-11-17(22-23-25)18-14(3)24(4)26(20(18)27)16-8-6-5-7-9-16/h5-9,11-13H,10H2,1-4H3
• InChIKey: HGVHROSGAUFIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-(1-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazol-4-yl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{1-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1,2,3-triazol-4-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{1-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1506448
• LogD (pH = 7.4): 3.1512115
• Log P: 3.151219
• 摩尔折射率: 120.6982 cm^3
• 极化性: 41.07909 Å^3
• 极化表面积: 67.15 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: 1.4
• LOG S: -3.27
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 5