3-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea

• ChemBase编号: 477279
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(CCC=C(C)C)C)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)CC(CCC=C(C)C)C
• InChI: InChI=1S/C25H37N5O2/c1-19(2)8-7-9-20(3)18-29-16-13-21(14-17-29)30-24(12-15-26-30)28-25(31)27-22-10-5-6-11-23(22)32-4/h5-6,8,10-12,15,20-21H,7,9,13-14,16-18H2,1-4H3,(H2,27,28,31)
• InChIKey: CVNPSRVTZLFGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea
• IUPAC传统名: 3-{2-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methoxyphenyl)urea
• 别名: N-{1-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methoxyphenyl)urea

理论计算性质

Provided by Chembridge

• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 4.92
• LOG S: -6.89

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 10.7690935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9734499
• LogD (pH = 7.4): 2.0524838
• Log P: 4.130871
• 摩尔折射率: 143.6706 cm^3
• 极化性: 49.67141 Å^3
• 极化表面积: 71.42 Å^2