3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]urea

• ChemBase编号: 598679
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)N[C@H]([C@H](c1ccccc1)O)CO
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)NC(=O)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C19H26N4O3/c1-13-11-20-23(15-9-5-6-10-15)18(13)22-19(26)21-16(12-24)17(25)14-7-3-2-4-8-14/h2-4,7-8,11,15-17,24-25H,5-6,9-10,12H2,1H3,(H2,21,22,26)/t16-,17-/m0/s1
• InChIKey: LKQBFKBYPSGHOK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]urea
• IUPAC传统名: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]urea
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N'-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]urea

理论计算性质

JChem

• Acid pKa: 13.495171
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.950112
• LogD (pH = 7.4): 1.9501632
• Log P: 1.9501643
• 摩尔折射率: 110.6431 cm^3
• 极化性: 37.84839 Å^3
• 极化表面积: 99.41 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: 4
• 质子供体: 4
• Log P: 3.16
• LOG S: -4.51
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 6