3-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

• ChemBase编号: 679387
• 分子式: C15H25N7O2
• 平均质量: 335.4047
• 单一同位素质量: 335.20697308
• SMILES: c1(n(nc(c1)C)CCN(C)C)NC(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1cc(nn1CCN(C)C)C
• InChI: InChI=1S/C15H25N7O2/c1-11-7-14(22(20-11)6-5-21(2)3)17-15(23)16-9-12-8-13(10-24-4)19-18-12/h7-8H,5-6,9-10H2,1-4H3,(H,18,19)(H2,16,17,23)
• InChIKey: ZNKDZZSQJHMGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• IUPAC传统名: 3-{2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl}-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• 别名: N-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}-N'-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.765631
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0556235
• LogD (pH = 7.4): -1.2843294
• Log P: -0.32584068
• 摩尔折射率: 104.4841 cm^3
• 极化性: 34.546043 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -2.92
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 8