3-(1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea

• ChemBase编号: 510509
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(n(ncc1)C1CCN(CC1)C/C=C/c1ccc(cc1)OC)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C26H31N5O2/c1-20-6-3-4-8-24(20)28-26(32)29-25-13-16-27-31(25)22-14-18-30(19-15-22)17-5-7-21-9-11-23(33-2)12-10-21/h3-13,16,22H,14-15,17-19H2,1-2H3,(H2,28,29,32)/b7-5+
• InChIKey: UQGZPQKEAQYSKD-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea
• IUPAC传统名: 3-(2-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}pyrazol-3-yl)-1-(2-methylphenyl)urea
• 别名: N-(1-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.707579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7385346
• LogD (pH = 7.4): 3.512484
• Log P: 4.3527513
• 摩尔折射率: 146.0962 cm^3
• 极化性: 50.055183 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 3.89
• LOG S: -6.82
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6