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

• ChemBase编号: 493618
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1cc(nn1C(C)C)C)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H26N6O/c1-10(2)22-15(9-11(3)21-22)18-16(23)17-8-6-7-14-12(4)19-20-13(14)5/h9-10H,6-8H2,1-5H3,(H,19,20)(H2,17,18,23)
• InChIKey: ODIKLYZLQZQWJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.302752
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6118536
• LogD (pH = 7.4): 1.6157589
• Log P: 1.6158094
• 摩尔折射率: 103.8072 cm^3
• 极化性: 33.983112 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.71
• LOG S: -3.84
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6