N,1,3-trimethyl-N-[(4-phenoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 642327
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C20H21N3O2/c1-15-13-19(23(3)21-15)20(24)22(2)14-16-9-11-18(12-10-16)25-17-7-5-4-6-8-17/h4-13H,14H2,1-3H3
• InChIKey: XNMPHQMQBMOKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-[(4-phenoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-[(4-phenoxyphenyl)methyl]pyrazole-3-carboxamide
• 别名: N,1,3-trimethyl-N-(4-phenoxybenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9751096
• LogD (pH = 7.4): 2.9752283
• Log P: 2.97523
• 摩尔折射率: 109.1556 cm^3
• 极化性: 37.098717 Å^3
• 极化表面积: 47.36 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: 2.41
• LOG S: -3.7
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5