N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 576823
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO)C
• InChI: InChI=1S/C19H24N4O2/c1-3-6-14-10-18(23(2)22-14)19(25)21-15(12-24)9-13-11-20-17-8-5-4-7-16(13)17/h4-5,7-8,10-11,15,20,24H,3,6,9,12H2,1-2H3,(H,21,25)/t15-/m0/s1
• InChIKey: NRJQGVQZHADZGZ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4031515
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1533675
• LogD (pH = 7.4): 2.153458
• Log P: 2.1534593
• 摩尔折射率: 109.05 cm^3
• 极化性: 38.118664 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.54
• LOG S: -3.0
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 7