(2S)-4-methyl-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]pentanamide

• ChemBase编号: 379427
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(C(=O)N[C@H](C(=O)N)CC(C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@H](C(=O)N)CC(C)C)C
• InChI: InChI=1S/C14H24N4O2/c1-5-6-18-8-11(10(4)17-18)14(20)16-12(13(15)19)7-9(2)3/h8-9,12H,5-7H2,1-4H3,(H2,15,19)(H,16,20)/t12-/m0/s1
• InChIKey: QRCUXHLZEZSABS-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]pentanamide
• IUPAC传统名: (2S)-4-methyl-2-[(3-methyl-1-propylpyrazol-4-yl)formamido]pentanamide
• 别名: N~2~-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-L-leucinamide

理论计算性质

JChem

• Acid pKa: 13.538375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9799027
• LogD (pH = 7.4): 0.98003584
• Log P: 0.98003787
• 摩尔折射率: 88.8749 cm^3
• 极化性: 29.467237 Å^3
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.77
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 7