3-{1-[1-(but-3-enoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea

• ChemBase编号: 479049
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC=C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: C=CCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C20H25N5O2/c1-3-6-19(26)24-13-10-16(11-14-24)25-18(9-12-21-25)23-20(27)22-17-8-5-4-7-15(17)2/h3-5,7-9,12,16H,1,6,10-11,13-14H2,2H3,(H2,22,23,27)
• InChIKey: AZLZJNCPUKTRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(but-3-enoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea
• IUPAC传统名: 3-{2-[1-(but-3-enoyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(3-butenoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)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): 2.2439842
• LogD (pH = 7.4): 2.2440236
• Log P: 2.2440445
• 摩尔折射率: 118.245 cm^3
• 极化性: 39.47647 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -5.51
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5