1-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 546028
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC(Cc1ncccc1C)C)C
• InChI: InChI=1S/C17H24N4O/c1-5-7-14-11-16(21(4)20-14)17(22)19-13(3)10-15-12(2)8-6-9-18-15/h6,8-9,11,13H,5,7,10H2,1-4H3,(H,19,22)
• InChIKey: UYLZKNUDODBDNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.547372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.297805
• LogD (pH = 7.4): 2.425263
• Log P: 2.4271798
• 摩尔折射率: 98.7263 cm^3
• 极化性: 33.16455 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.46
• LOG S: -1.34
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6