3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-1-propylurea

• ChemBase编号: 439628
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(NC(=O)N(Cc2n(ccn2)C)CCC)c(c(nn1C)C)CC
• Canonical SMILES: CCCN(C(=O)Nc1n(C)nc(c1CC)C)Cc1nccn1C
• InChI: InChI=1S/C16H26N6O/c1-6-9-22(11-14-17-8-10-20(14)4)16(23)18-15-13(7-2)12(3)19-21(15)5/h8,10H,6-7,9,11H2,1-5H3,(H,18,23)
• InChIKey: LTVAXMSCCRNELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-1-propylurea
• IUPAC传统名: 3-(4-ethyl-2,5-dimethylpyrazol-3-yl)-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
• 别名: N'-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylurea

理论计算性质

JChem

• Acid pKa: 13.724359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1648288
• LogD (pH = 7.4): 1.6958153
• Log P: 1.7134501
• 摩尔折射率: 102.8452 cm^3
• 极化性: 33.989567 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 1.91
• LOG S: -3.15
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6