N,1-dimethyl-5-phenyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 492260
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1nn(c(c1)c1ccccc1)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H21N5O/c1-25(16-17-9-11-19(12-10-17)27-14-6-13-23-27)22(28)20-15-21(26(2)24-20)18-7-4-3-5-8-18/h3-15H,16H2,1-2H3
• InChIKey: YSKKQILHNZVHBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4624083
• LogD (pH = 7.4): 3.462466
• Log P: 3.4624667
• 摩尔折射率: 121.4492 cm^3
• 极化性: 43.067833 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.76
• LOG S: -3.41
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5