3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea

• ChemBase编号: 353284
• 分子式: C17H29N7O
• 平均质量: 347.45846
• 单一同位素质量: 347.24335858
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)NC(c1ncnn1C)CC(C)C)C
• InChI: InChI=1S/C17H29N7O/c1-7-12-13(8-2)22-24(6)15(12)21-17(25)20-14(9-11(3)4)16-18-10-19-23(16)5/h10-11,14H,7-9H2,1-6H3,(H2,20,21,25)
• InChIKey: GIDUJHQXFDJROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea
• IUPAC传统名: 3-(4,5-diethyl-2-methylpyrazol-3-yl)-1-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-N'-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 13.80871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7695642
• LogD (pH = 7.4): 2.7699828
• Log P: 2.7699883
• 摩尔折射率: 121.6963 cm^3
• 极化性: 36.795074 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.11
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7