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

• ChemBase编号: 510958
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2ccncc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C24H28N6O3/c1-33-21-5-3-2-4-20(21)27-24(32)28-22-10-15-26-30(22)19-11-16-29(17-12-19)23(31)7-6-18-8-13-25-14-9-18/h2-5,8-10,13-15,19H,6-7,11-12,16-17H2,1H3,(H2,27,28,32)
• InChIKey: QRYHYAPSIUJTRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.72122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6764432
• LogD (pH = 7.4): 1.7911328
• Log P: 1.7930715
• 摩尔折射率: 137.561 cm^3
• 极化性: 47.33609 Å^3
• 极化表面积: 101.38 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: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -5.97
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6