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

• ChemBase编号: 402496
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C19H23N5O2/c1-24-18(15-6-4-8-17(15)23-24)22-19(26)21-13(11-25)9-12-10-20-16-7-3-2-5-14(12)16/h2-3,5,7,10,13,20,25H,4,6,8-9,11H2,1H3,(H2,21,22,26)/t13-/m0/s1
• InChIKey: FAWRWEUPFLEGQV-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.789676
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.9810432
• LogD (pH = 7.4): 1.981396
• Log P: 1.9814006
• 摩尔折射率: 111.5251 cm^3
• 极化性: 38.646797 Å^3
• 极化表面积: 94.97 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: 3
• 质子供体: 4
• Log P: 2.45
• LOG S: -3.87
• 极化表面积: 94.97 Å^2
• 可自由旋转的化学键: 5