1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

• ChemBase编号: 709390
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)NCc2n[nH]c(c2)COC)cc1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H24N6O2/c1-13-8-14(2)25(24-13)11-15-4-6-16(7-5-15)21-19(26)20-10-17-9-18(12-27-3)23-22-17/h4-9H,10-12H2,1-3H3,(H,22,23)(H2,20,21,26)
• InChIKey: RMTUBLCEZURZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• 别名: N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-N'-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.772341
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.487452
• LogD (pH = 7.4): 1.4902048
• Log P: 1.4902582
• 摩尔折射率: 116.974 cm^3
• 极化性: 38.81507 Å^3
• 极化表面积: 96.86 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: 4
• 质子供体: 3
• Log P: 1.2
• LOG S: -2.91
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 7