1-methyl-3-(2-methylpropyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 831648
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N[C@H](c1ncccc1C)C)C)C
• InChI: InChI=1S/C17H24N4O/c1-11(2)9-14-10-15(21(5)20-14)17(22)19-13(4)16-12(3)7-6-8-18-16/h6-8,10-11,13H,9H2,1-5H3,(H,19,22)/t13-/m0/s1
• InChIKey: BDXHMXRTOCROBX-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.407193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5813448
• LogD (pH = 7.4): 2.6287339
• Log P: 2.6293755
• 摩尔折射率: 98.6506 cm^3
• 极化性: 33.162758 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.7
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5