1-tert-butyl-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 581311
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccccc2)C)cn(cc1)C(C)(C)C
• Canonical SMILES: CN(C(=O)c1ccn(c1)C(C)(C)C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-20(2,3)23-11-10-17(15-23)19(25)22(4)13-16-12-21-24(14-16)18-8-6-5-7-9-18/h5-12,14-15H,13H2,1-4H3
• InChIKey: SHARAWCBVLVIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrrole-3-carboxamide
• 别名: 1-tert-butyl-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4390182
• LogD (pH = 7.4): 3.4390492
• Log P: 3.4390497
• 摩尔折射率: 101.3652 cm^3
• 极化性: 38.517048 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.64
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5