(2S)-2-amino-3-(1H-imidazol-4-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 336723
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H22N6O/c1-12-4-3-5-14(6-12)10-24-17(7-13(2)23-24)22-18(25)16(19)8-15-9-20-11-21-15/h3-7,9,11,16H,8,10,19H2,1-2H3,(H,20,21)(H,22,25)/t16-/m0/s1
• InChIKey: IPJDLXJTDMTFFT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}propanamide
• 别名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.775176
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3718994
• LogD (pH = 7.4): 0.73542327
• Log P: 1.3096861
• 摩尔折射率: 108.1726 cm^3
• 极化性: 36.67412 Å^3
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.21
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 6