(2S)-2-cyclohexyl-2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]acetic acid

• ChemBase编号: 734823
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@H](C(=O)O)C1CCCCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N[C@H](C(=O)O)C1CCCCC1
• InChI: InChI=1S/C16H25N3O3/c1-3-7-12-10-13(19(2)18-12)15(20)17-14(16(21)22)11-8-5-4-6-9-11/h10-11,14H,3-9H2,1-2H3,(H,17,20)(H,21,22)/t14-/m0/s1
• InChIKey: KKTFPDOUUYWRMH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-cyclohexyl-2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]acetic acid
• IUPAC传统名: (S)-cyclohexyl[(2-methyl-5-propylpyrazol-3-yl)formamido]acetic acid
• 别名: (2S)-cyclohexyl{[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.694022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66168654
• LogD (pH = 7.4): -0.83573663
• Log P: 2.3633409
• 摩尔折射率: 94.2083 cm^3
• 极化性: 31.743553 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: 1.99
• LOG S: -3.14
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6