1-(2-cyclopropylphenyl)-3-[(1-propyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 482940
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1n(cc(c1)CNC(=O)Nc1c(C2CC2)cccc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)Nc1ccccc1C1CC1
• InChI: InChI=1S/C17H22N4O/c1-2-9-21-12-13(11-19-21)10-18-17(22)20-16-6-4-3-5-15(16)14-7-8-14/h3-6,11-12,14H,2,7-10H2,1H3,(H2,18,20,22)
• InChIKey: XFBHGXIXSNWIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropylphenyl)-3-[(1-propyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(2-cyclopropylphenyl)-3-[(1-propylpyrazol-4-yl)methyl]urea
• 别名: N-(2-cyclopropylphenyl)-N'-[(1-propyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.568345
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9139585
• LogD (pH = 7.4): 2.9140322
• Log P: 2.9140334
• 摩尔折射率: 99.6716 cm^3
• 极化性: 32.902065 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.9
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6