N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 616570
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(C(=O)N[C@@H](C(C)C)CO)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@@H](C(C)C)CO)C
• InChI: InChI=1S/C13H23N3O2/c1-5-6-16-7-11(10(4)15-16)13(18)14-12(8-17)9(2)3/h7,9,12,17H,5-6,8H2,1-4H3,(H,14,18)/t12-/m1/s1
• InChIKey: RBOFJVIZUUVAGL-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.555538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0999556
• LogD (pH = 7.4): 1.100089
• Log P: 1.100091
• 摩尔折射率: 82.5073 cm^3
• 极化性: 27.025257 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.32
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6