2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-{4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}ethan-1-one

• ChemBase编号: 715037
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: [nH]1c(nnc1C)SCC(=O)c1ccc(c2cc(c3n[nH]cc3)ccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cccc(c1)c1n[nH]cc1)CSc1nnc([nH]1)C
• InChI: InChI=1S/C20H17N5OS/c1-13-22-20(25-23-13)27-12-19(26)15-7-5-14(6-8-15)16-3-2-4-17(11-16)18-9-10-21-24-18/h2-11H,12H2,1H3,(H,21,24)(H,22,23,25)
• InChIKey: CCYVIEZAGZDXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-{4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}ethan-1-one
• IUPAC传统名: 2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-{4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}ethanone
• 别名: 2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]-1-[3'-(1H-pyrazol-3-yl)-4-biphenylyl]ethanone

理论计算性质

JChem

• Acid pKa: 9.41892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2344315
• LogD (pH = 7.4): 3.2315824
• Log P: 3.2352295
• 摩尔折射率: 109.539 cm^3
• 极化性: 43.164467 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.58
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6