3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]propanamide

• ChemBase编号: 435083
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1[nH]c(c(c1CCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO)C)C
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H24N4O2/c1-12-13(2)22-23-17(12)7-8-19(25)21-15(11-24)9-14-10-20-18-6-4-3-5-16(14)18/h3-6,10,15,20,24H,7-9,11H2,1-2H3,(H,21,25)(H,22,23)/t15-/m0/s1
• InChIKey: GGXKMAOAEMVAOK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.8449372
• Log P: 1.8449403
• 摩尔折射率: 98.5566 cm^3
• 极化性: 38.33379 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.884435
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.8447013

Provided by Chembridge

• Log P: 1.58
• LOG S: -3.03
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 4