N-(1-hydroxybutan-2-yl)-1-methyl-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 545792
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cc(nn1C)c1ccccc1)Cc1ccccn1)CO
• InChI: InChI=1S/C21H24N4O2/c1-3-18(15-26)25(14-17-11-7-8-12-22-17)21(27)20-13-19(23-24(20)2)16-9-5-4-6-10-16/h4-13,18,26H,3,14-15H2,1-2H3
• InChIKey: QHSKJYHZBGXBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-1-methyl-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-methyl-5-phenyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-1-methyl-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.471771
• LogD (pH = 7.4): 2.4892159
• Log P: 2.489443
• 摩尔折射率: 115.6435 cm^3
• 极化性: 41.211037 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.61
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7