(2S)-4-carbamoyl-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}butanoic acid

• ChemBase编号: 337588
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@H](C(=O)O)CCC(=O)N
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N[C@H](C(=O)O)CCC(=O)N)C)C
• InChI: InChI=1S/C14H22N4O4/c1-8(2)6-9-7-11(18(3)17-9)13(20)16-10(14(21)22)4-5-12(15)19/h7-8,10H,4-6H2,1-3H3,(H2,15,19)(H,16,20)(H,21,22)/t10-/m0/s1
• InChIKey: KVFXSNGZBZEVIQ-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-carbamoyl-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}butanoic acid
• IUPAC传统名: (2S)-4-carbamoyl-2-{[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}butanoic acid
• 别名: N~2~-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-L-glutamine

理论计算性质

JChem

• Acid pKa: 3.3671722
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2926233
• LogD (pH = 7.4): -3.5701165
• Log P: -0.3474119
• 摩尔折射率: 90.3731 cm^3
• 极化性: 30.08651 Å^3
• 极化表面积: 127.31 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: 5
• 质子供体: 3
• Log P: -0.72
• LOG S: -2.16
• 极化表面积: 127.31 Å^2
• 可自由旋转的化学键: 8