1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}urea

• ChemBase编号: 565266
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O=C(Nc1n(C)nc2c1CCC2)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C17H20N4O2/c1-21-16(12-7-4-8-13(12)20-21)19-17(23)18-15-11-6-3-2-5-10(11)9-14(15)22/h2-3,5-6,14-15,22H,4,7-9H2,1H3,(H2,18,19,23)/t14-,15+/m0/s1
• InChIKey: XTSTZDGGZJLHLA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}urea
• IUPAC传统名: 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}urea
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.688058
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6932758
• LogD (pH = 7.4): 1.6936283
• Log P: 1.6936331
• 摩尔折射率: 98.6634 cm^3
• 极化性: 32.731037 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.89
• LOG S: -3.09
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2