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

• ChemBase编号: 726896
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C14H23N3O3/c1-8(2)6-11(14(19)20)15-13(18)12-7-10(9(3)4)16-17(12)5/h7-9,11H,6H2,1-5H3,(H,15,18)(H,19,20)/t11-/m0/s1
• InChIKey: GDGYXJFNPXLYHE-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}pentanoic acid
• IUPAC传统名: (2S)-2-[(5-isopropyl-2-methylpyrazol-3-yl)formamido]-4-methylpentanoic acid
• 别名: N-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-L-leucine

理论计算性质

JChem

• Acid pKa: 3.8371017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39857876
• LogD (pH = 7.4): -1.1767981
• Log P: 2.0711734
• 摩尔折射率: 86.859 cm^3
• 极化性: 28.795708 Å^3
• 极化表面积: 84.22 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: 2
• Log P: 1.15
• LOG S: -2.23
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6