N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-{4-[4-(1H-imidazol-1-ylmethyl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 372930
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: c1(nnn(c1)CC)NC(=O)Cn1ncc(c1)c1ccc(Cn2cncc2)cc1
• Canonical SMILES: CCn1nnc(c1)NC(=O)Cn1ncc(c1)c1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C19H20N8O/c1-2-26-12-18(23-24-26)22-19(28)13-27-11-17(9-21-27)16-5-3-15(4-6-16)10-25-8-7-20-14-25/h3-9,11-12,14H,2,10,13H2,1H3,(H,22,28)
• InChIKey: FGBPMLSEVQRQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-{4-[4-(1H-imidazol-1-ylmethyl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(1-ethyl-1,2,3-triazol-4-yl)-2-{4-[4-(imidazol-1-ylmethyl)phenyl]pyrazol-1-yl}acetamide
• 别名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-{4-[4-(1H-imidazol-1-ylmethyl)phenyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.843558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2603334
• LogD (pH = 7.4): 1.7248318
• Log P: 1.7885453
• 摩尔折射率: 129.2461 cm^3
• 极化性: 40.26429 Å^3
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.79
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 7