N-methyl-3-phenyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 467252
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1ccccc1)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C22H21N5O/c1-15(19-13-20(25-24-19)16-9-5-3-6-10-16)27(2)22(28)18-14-23-26-21(18)17-11-7-4-8-12-17/h3-15H,1-2H3,(H,23,26)(H,24,25)
• InChIKey: OZBGTXYUMKHADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-phenyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-3-phenyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: N-methyl-3-phenyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.697581
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.854545
• LogD (pH = 7.4): 3.8544002
• Log P: 3.8546176
• 摩尔折射率: 110.6668 cm^3
• 极化性: 43.85107 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.69
• LOG S: -4.21
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5