N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 508606
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)N(Cc2n(ccn2)Cc2ccccc2)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N(Cc1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C22H21N5O/c1-26(16-20-23-12-13-27(20)15-17-8-4-2-5-9-17)22(28)19-14-24-25-21(19)18-10-6-3-7-11-18/h2-14H,15-16H2,1H3,(H,24,25)
• InChIKey: NEZWOFZFDWIUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.789933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7240167
• LogD (pH = 7.4): 3.2204518
• Log P: 3.2358167
• 摩尔折射率: 109.7851 cm^3
• 极化性: 42.38798 Å^3
• 极化表面积: 66.81 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: 2.18
• LOG S: -3.77
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6