N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 643824
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)cc(n[nH]1)c1ncccc1
• Canonical SMILES: CC(N(C(=O)c1[nH]nc(c1)c1ccccn1)C)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-14(17-12-18(24-23-17)15-8-4-3-5-9-15)27(2)21(28)20-13-19(25-26-20)16-10-6-7-11-22-16/h3-14H,1-2H3,(H,23,24)(H,25,26)
• InChIKey: PYHGKDWARLYMJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.822117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.942533
• LogD (pH = 7.4): 2.9270682
• Log P: 2.9427967
• 摩尔折射率: 108.0154 cm^3
• 极化性: 42.9336 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.79
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5