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

• ChemBase编号: 589136
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)NCCCn1cnnc1
• Canonical SMILES: O=C(Nc1cc(nn1C(C1CC1)C)C)NCCCn1cnnc1
• InChI: InChI=1S/C15H23N7O/c1-11-8-14(22(20-11)12(2)13-4-5-13)19-15(23)16-6-3-7-21-9-17-18-10-21/h8-10,12-13H,3-7H2,1-2H3,(H2,16,19,23)
• InChIKey: XYBBUBKFQVFJBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.304591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.047586925
• LogD (pH = 7.4): -0.046815123
• Log P: -0.046804756
• 摩尔折射率: 100.6255 cm^3
• 极化性: 32.57252 Å^3

Provided by Chembridge

• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.27