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

• ChemBase编号: 436548
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)Nc4c(C)cccc4)ccn3)CC2)c(occ1)C
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C22H25N5O3/c1-15-5-3-4-6-19(15)24-22(29)25-20-7-11-23-27(20)17-8-12-26(13-9-17)21(28)18-10-14-30-16(18)2/h3-7,10-11,14,17H,8-9,12-13H2,1-2H3,(H2,24,25,29)
• InChIKey: XZHMWXTVFUJXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea
• IUPAC传统名: 3-{2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(2-methyl-3-furoyl)-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): 2.596849
• LogD (pH = 7.4): 2.5968883
• Log P: 2.5969093
• 摩尔折射率: 127.3066 cm^3
• 极化性: 42.23087 Å^3
• 极化表面积: 92.4 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: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -6.46
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 4