1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 499465
• 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)C(C)C)NC(=O)NCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)Nc1cc(nn1C(C)C)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)25-17(9-13(3)24-25)22-19(26)20-10-15-11-21-23-18(15)14-5-7-16(27-4)8-6-14/h5-9,11-12H,10H2,1-4H3,(H,21,23)(H2,20,22,26)
• InChIKey: IWWDAIKUPINIIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263101
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4264116
• LogD (pH = 7.4): 2.427044
• Log P: 2.4270525
• 摩尔折射率: 115.9374 cm^3
• 极化性: 40.218567 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: 2.67
• LOG S: -4.17
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 6