N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 738381
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1[nH]cc(c1)CCCC(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: O=C(N[C@H](c1ncccc1C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H20N4O/c1-11-5-4-8-16-15(11)12(2)19-14(20)7-3-6-13-9-17-18-10-13/h4-5,8-10,12H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1
• InChIKey: OCPFLAXULGYVMF-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.559483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8433843
• LogD (pH = 7.4): 1.8908641
• Log P: 1.8915071
• 摩尔折射率: 78.4425 cm^3
• 极化性: 29.84935 Å^3
• 极化表面积: 70.67 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: 0.78
• LOG S: -0.55
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6