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

• ChemBase编号: 573459
• 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(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Nc1cc(nn1c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H24N6O2/c1-5-16(18-20-11-13(3)21-18)22-19(26)23-17-10-12(2)24-25(17)14-6-8-15(27-4)9-7-14/h6-11,16H,5H2,1-4H3,(H,20,21)(H2,22,23,26)
• InChIKey: AXVAABQZTALRKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.92788
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5717951
• LogD (pH = 7.4): 2.1353562
• Log P: 2.1517215
• 摩尔折射率: 103.6679 cm^3
• 极化性: 39.557438 Å^3
• 极化表面积: 96.86 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: 4
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.41
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 6