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

• ChemBase编号: 358975
• 分子式: C23H32N6O3
• 平均质量: 440.53858
• 单一同位素质量: 440.25358891
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CN(CCC2)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1CCCN(C1)C
• InChI: InChI=1S/C23H32N6O3/c1-27-13-5-6-17(16-27)22(30)28-14-10-18(11-15-28)29-21(9-12-24-29)26-23(31)25-19-7-3-4-8-20(19)32-2/h3-4,7-9,12,17-18H,5-6,10-11,13-16H2,1-2H3,(H2,25,26,31)
• InChIKey: DJJBXROLDKXQLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.730644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8555497
• LogD (pH = 7.4): -0.2912016
• Log P: 1.2556549
• 摩尔折射率: 135.9673 cm^3
• 极化性: 46.80876 Å^3
• 极化表面积: 91.73 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: 6
• 质子供体: 2
• Log P: 1.46
• LOG S: -4.56
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4