(2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 669130
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C(=O)([C@@H](NC(=O)C)Cc1nc[nH]c1)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)N(Cc1cccc(c1)n1cccn1)C)Cc1c[nH]cn1
• InChI: InChI=1S/C19H22N6O2/c1-14(26)23-18(10-16-11-20-13-21-16)19(27)24(2)12-15-5-3-6-17(9-15)25-8-4-7-22-25/h3-9,11,13,18H,10,12H2,1-2H3,(H,20,21)(H,23,26)/t18-/m0/s1
• InChIKey: JNWYTTUVJAVWTE-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: N-acetyl-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-L-histidinamide

理论计算性质

JChem

• Acid pKa: 12.309897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52384573
• LogD (pH = 7.4): 0.20823933
• Log P: 0.2585162
• 摩尔折射率: 101.527 cm^3
• 极化性: 39.12142 Å^3
• 极化表面积: 95.91 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: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.13
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7