3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea

• ChemBase编号: 553913
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C19H24N4O2/c1-12-11-20-23(14-7-3-4-8-14)18(12)22-19(25)21-17-15-9-5-2-6-13(15)10-16(17)24/h2,5-6,9,11,14,16-17,24H,3-4,7-8,10H2,1H3,(H2,21,22,25)/t16-,17+/m0/s1
• InChIKey: SPJNTSHXVCCZNL-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713534
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6801026
• LogD (pH = 7.4): 2.6801538
• Log P: 2.6801548
• 摩尔折射率: 107.6604 cm^3
• 极化性: 36.48543 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.72
• LOG S: -4.0
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3