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

• ChemBase编号: 770095
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1[nH]c(cc1CNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1ccc(cc1)OC1CCN(CC1)C
• InChI: InChI=1S/C19H27N5O3/c1-24-9-7-18(8-10-24)27-17-5-3-14(4-6-17)21-19(25)20-12-15-11-16(13-26-2)23-22-15/h3-6,11,18H,7-10,12-13H2,1-2H3,(H,22,23)(H2,20,21,25)
• InChIKey: DFUQOGIQOCAZML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.776964
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0625477
• LogD (pH = 7.4): -0.32681796
• Log P: 0.87612844
• 摩尔折射率: 105.6311 cm^3
• 极化性: 39.65259 Å^3
• 极化表面积: 91.51 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: 3
• Log P: 0.74
• LOG S: -2.56
• 极化表面积: 91.51 Å^2
• 可自由旋转的化学键: 7