3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}urea

• ChemBase编号: 664940
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NCc1[nH]nc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H22N8O/c1-4-9-25-12(3)15(11(2)24-25)21-17(26)19-10-14-20-16(23-22-14)13-5-7-18-8-6-13/h5-8H,4,9-10H2,1-3H3,(H2,19,21,26)(H,20,22,23)
• InChIKey: DHZMIPOXEAOFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}urea
• IUPAC传统名: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}urea
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N'-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea

理论计算性质

JChem

• 摩尔折射率: 122.4669 cm^3
• 极化性: 37.03958 Å^3
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.761577
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4853921
• LogD (pH = 7.4): 1.3379567
• Log P: 1.4895488

Provided by Chembridge

• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 1.85
• LOG S: -3.36