3-{1-[1-(2-hydroxybutyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea

• ChemBase编号: 784952
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(O)CC)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: CCC(CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC)O
• InChI: InChI=1S/C20H29N5O3/c1-3-16(26)14-24-12-9-15(10-13-24)25-19(8-11-21-25)23-20(27)22-17-6-4-5-7-18(17)28-2/h4-8,11,15-16,26H,3,9-10,12-14H2,1-2H3,(H2,22,23,27)
• InChIKey: QBXXDNPJNWFHKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.730354
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4701456
• LogD (pH = 7.4): 0.10032535
• Log P: 1.6364654
• 摩尔折射率: 121.3589 cm^3
• 极化性: 41.33893 Å^3
• 极化表面积: 91.65 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: 3
• Log P: 2.75
• LOG S: -4.37
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 7