methyl (2S)-2-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)-4-methylpentanoate

• ChemBase编号: 442197
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C)CC(C)C
• InChI: InChI=1S/C17H25N5O3/c1-10(2)6-15(17(24)25-5)18-16(23)14-8-13(19-20-14)9-22-12(4)7-11(3)21-22/h7-8,10,15H,6,9H2,1-5H3,(H,18,23)(H,19,20)/t15-/m0/s1
• InChIKey: XBWPMYKVBBFTLP-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)-4-methylpentanoate
• IUPAC传统名: methyl (2S)-2-({5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)-4-methylpentanoate
• 别名: methyl N-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-L-leucinate

理论计算性质

JChem

• Acid pKa: 8.188152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5840589
• LogD (pH = 7.4): 1.5237781
• Log P: 1.587614
• 摩尔折射率: 105.5044 cm^3
• 极化性: 35.381855 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -5.92
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6