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

• ChemBase编号: 337584
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(nccc2)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cccnc1C
• InChI: InChI=1S/C23H26N6O3/c1-16-18(6-5-12-24-16)22(30)28-14-10-17(11-15-28)29-21(9-13-25-29)27-23(31)26-19-7-3-4-8-20(19)32-2/h3-9,12-13,17H,10-11,14-15H2,1-2H3,(H2,26,27,31)
• InChIKey: DZNRGFOAOZZECJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4550489
• LogD (pH = 7.4): 1.4989167
• Log P: 1.4997076
• 摩尔折射率: 133.5001 cm^3
• 极化性: 45.214962 Å^3
• 极化表面积: 101.38 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: 1.42
• LOG S: -6.5
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4