3-(1H-imidazol-4-yl)-2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}propanoic acid

• ChemBase编号: 331202
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(C(=O)O)Cc1nc[nH]c1
• Canonical SMILES: OC(=O)C(NC(=O)c1cc(nn1C)C(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C14H19N5O3/c1-8(2)10-5-12(19(3)18-10)13(20)17-11(14(21)22)4-9-6-15-7-16-9/h5-8,11H,4H2,1-3H3,(H,15,16)(H,17,20)(H,21,22)
• InChIKey: NPBLUGCHSYKDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-yl)-2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}propanoic acid
• IUPAC传统名: 3-(1H-imidazol-4-yl)-2-[(5-isopropyl-2-methylpyrazol-3-yl)formamido]propanoic acid
• 别名: N-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]histidine

理论计算性质

JChem

• Acid pKa: 3.4560997
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.92846847
• LogD (pH = 7.4): -1.783396
• Log P: -0.8987018
• 摩尔折射率: 90.1814 cm^3
• 极化性: 29.733353 Å^3
• 极化表面积: 112.9 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: 5
• 质子供体: 3
• Log P: -0.95
• LOG S: -1.93
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 6