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

• ChemBase编号: 348759
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCO)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: OCCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H25N5O4/c1-28-16-5-3-2-4-15(16)21-19(27)22-17-6-10-20-24(17)14-7-11-23(12-8-14)18(26)9-13-25/h2-6,10,14,25H,7-9,11-13H2,1H3,(H2,21,22,27)
• InChIKey: OCYXQGIPEGYPOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721215
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.15153757
• LogD (pH = 7.4): 0.15140246
• Log P: 0.15160012
• 摩尔折射率: 116.7966 cm^3
• 极化性: 39.308228 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.81
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6