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

• ChemBase编号: 606856
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1cc(nn1c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H24N6O3/c1-13-11-18(25(23-13)14-5-7-15(28-4)8-6-14)22-19(26)21-16(12-27-3)17-9-10-20-24(17)2/h5-11,16H,12H2,1-4H3,(H2,21,22,26)
• InChIKey: FQSZXRMHKNOALY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.971166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3346906
• LogD (pH = 7.4): 1.3350158
• Log P: 1.335021
• 摩尔折射率: 117.2713 cm^3
• 极化性: 40.254143 Å^3
• 极化表面积: 95.23 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: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.63
• 极化表面积: 95.23 Å^2
• 可自由旋转的化学键: 7