1-(2-methoxyphenyl)-3-[1-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 388792
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: C1(C2(C1)CCCCC2)C(=O)N1CCC(n2c(NC(=O)Nc3c(OC)cccc3)ccn2)CC1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1CC21CCCCC2
• InChI: InChI=1S/C25H33N5O3/c1-33-21-8-4-3-7-20(21)27-24(32)28-22-9-14-26-30(22)18-10-15-29(16-11-18)23(31)19-17-25(19)12-5-2-6-13-25/h3-4,7-9,14,18-19H,2,5-6,10-13,15-17H2,1H3,(H2,27,28,32)
• InChIKey: NTKAZOYDSJENGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-[1-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-(2-methoxyphenyl)-3-[2-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)pyrazol-3-yl]urea
• 别名: N-(2-methoxyphenyl)-N'-{1-[1-(spiro[2.5]oct-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9686131
• LogD (pH = 7.4): 2.9684803
• Log P: 2.968678
• 摩尔折射率: 138.8187 cm^3
• 极化性: 48.23234 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -6.41
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4