1-(2-methylphenyl)-3-[1-(1-propanoylpiperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 480436
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H25N5O2/c1-3-18(25)23-12-9-15(10-13-23)24-17(8-11-20-24)22-19(26)21-16-7-5-4-6-14(16)2/h4-8,11,15H,3,9-10,12-13H2,1-2H3,(H2,21,22,26)
• InChIKey: IFDPNVVQKOFVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-[1-(1-propanoylpiperidin-4-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-(2-methylphenyl)-3-[2-(1-propanoylpiperidin-4-yl)pyrazol-3-yl]urea
• 别名: N-(2-methylphenyl)-N'-[1-(1-propionyl-4-piperidinyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1034036
• LogD (pH = 7.4): 2.103443
• Log P: 2.103464
• 摩尔折射率: 113.5999 cm^3
• 极化性: 37.881886 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -5.31
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3