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

• ChemBase编号: 577046
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H27N5O2/c1-13-18(14(2)23-22-13)12-20-19(25)21-15-4-6-16(7-5-15)26-17-8-10-24(3)11-9-17/h4-7,17H,8-12H2,1-3H3,(H,22,23)(H2,20,21,25)
• InChIKey: UFNXMOHJAHVSLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.111387
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.611658
• LogD (pH = 7.4): 0.12684035
• Log P: 1.3298101
• 摩尔折射率: 104.4499 cm^3
• 极化性: 38.792416 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.45
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5