N,N-dimethyl-4-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]benzamide

• ChemBase编号: 634926
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: n1(c2c(ccc(c2)C)c2ccc(C(=O)N(C)C)cc2)nccc1
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C19H19N3O/c1-14-5-10-17(18(13-14)22-12-4-11-20-22)15-6-8-16(9-7-15)19(23)21(2)3/h4-13H,1-3H3
• InChIKey: NEJXPLJCHYIKRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]benzamide
• IUPAC传统名: N,N-dimethyl-4-[4-methyl-2-(pyrazol-1-yl)phenyl]benzamide
• 别名: N,N,4'-trimethyl-2'-(1H-pyrazol-1-yl)biphenyl-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.517647
• LogD (pH = 7.4): 3.5177028
• Log P: 3.5177035
• 摩尔折射率: 93.4689 cm^3
• 极化性: 36.697926 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.68
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3