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

• ChemBase编号: 839588
• 分子式: C15H25N7O
• 平均质量: 319.4053
• 单一同位素质量: 319.21205846
• SMILES: c1(n(nc(c1)C)C(CC)C)NC(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1cc(nn1C(CC)C)C
• InChI: InChI=1S/C15H25N7O/c1-5-12(4)22-14(9-11(3)20-22)18-15(23)16-8-7-13-19-17-10-21(13)6-2/h9-10,12H,5-8H2,1-4H3,(H2,16,18,23)
• InChIKey: VDVKWQFBZLSWKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.304994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58105826
• LogD (pH = 7.4): 0.58171904
• Log P: 0.581728
• 摩尔折射率: 102.3893 cm^3
• 极化性: 33.211147 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: 1.61
• LOG S: -2.9
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7