1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1-methylurea

• ChemBase编号: 734807
• 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)N(Cc1cn(nc1)CC)C
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1NC(=O)N(Cc1cnn(c1)CC)C)C
• InChI: InChI=1S/C19H24N6O2/c1-5-24-13-15(11-20-24)12-23(3)19(26)21-18-10-14(2)22-25(18)16-6-8-17(27-4)9-7-16/h6-11,13H,5,12H2,1-4H3,(H,21,26)
• InChIKey: MOXFRKROLSISMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9191475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9824085
• LogD (pH = 7.4): 1.9827073
• Log P: 1.9827124
• 摩尔折射率: 116.3254 cm^3
• 极化性: 39.54515 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 2.16
• LOG S: -3.73
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6