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

• ChemBase编号: 328250
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H31N5O2/c1-15-20(16(2)25-24-15)5-4-12-22-21(27)23-17-6-8-18(9-7-17)28-19-10-13-26(3)14-11-19/h6-9,19H,4-5,10-14H2,1-3H3,(H,24,25)(H2,22,23,27)
• InChIKey: PDZIYYYRQDKNHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166327
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8790589
• LogD (pH = 7.4): 0.8600474
• Log P: 2.06304
• 摩尔折射率: 113.8059 cm^3
• 极化性: 42.47413 Å^3
• 极化表面积: 82.28 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: 2.77
• LOG S: -4.38
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 7