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

• ChemBase编号: 477836
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(n(ncc1)C1CCN(CC1)CCOC)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COCCN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H27N5O3/c1-26-14-13-23-11-8-15(9-12-23)24-18(7-10-20-24)22-19(25)21-16-5-3-4-6-17(16)27-2/h3-7,10,15H,8-9,11-14H2,1-2H3,(H2,21,22,25)
• InChIKey: DYHGHTQIBRLSEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.724777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5229282
• LogD (pH = 7.4): 0.19930829
• Log P: 1.4579656
• 摩尔折射率: 117.1673 cm^3
• 极化性: 39.57304 Å^3
• 极化表面积: 80.65 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: 2
• Log P: 1.88
• LOG S: -3.53
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 7