methyl (2S)-3-methyl-2-[(1-methyl-1H-pyrazol-5-yl)formamido]butanoate

• ChemBase编号: 438806
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: c1(C(=O)N[C@H](C(=O)OC)C(C)C)n(ncc1)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1ccnn1C
• InChI: InChI=1S/C11H17N3O3/c1-7(2)9(11(16)17-4)13-10(15)8-5-6-12-14(8)3/h5-7,9H,1-4H3,(H,13,15)/t9-/m0/s1
• InChIKey: WGICDLVSTUZKSA-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-[(1-methyl-1H-pyrazol-5-yl)formamido]butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-[(2-methylpyrazol-3-yl)formamido]butanoate
• 别名: methyl N-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-valinate

理论计算性质

JChem

• Acid pKa: 14.471387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47554502
• LogD (pH = 7.4): 0.47555995
• Log P: 0.4755602
• 摩尔折射率: 73.1572 cm^3
• 极化性: 23.629019 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.64
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3