1-[1-(1H-imidazol-1-yl)butan-2-yl]-3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]urea

• ChemBase编号: 772146
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)Nc1cc(nn1c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H24N6O2/c1-4-15(12-24-10-9-20-13-24)21-19(26)22-18-11-14(2)23-25(18)16-5-7-17(27-3)8-6-16/h5-11,13,15H,4,12H2,1-3H3,(H2,21,22,26)
• InChIKey: NLNHAQDDLZIYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-imidazol-1-yl)butan-2-yl]-3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[1-(imidazol-1-yl)butan-2-yl]-3-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]urea
• 别名: N-[1-(1H-imidazol-1-ylmethyl)propyl]-N'-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 12.995677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5642253
• LogD (pH = 7.4): 2.0288203
• Log P: 2.0959194
• 摩尔折射率: 104.0474 cm^3
• 极化性: 39.634186 Å^3
• 极化表面积: 86.0 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: 2.82
• LOG S: -4.29
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 7