4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 770520
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2c(c(c(cn2)C)OC)C)cc1
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H26N4O2/c1-14-11-23-20(17(4)21(14)28-5)12-24-22(27)19-8-6-18(7-9-19)13-26-16(3)10-15(2)25-26/h6-11H,12-13H2,1-5H3,(H,24,27)
• InChIKey: FQOUJWMYLFDYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.917862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0306654
• LogD (pH = 7.4): 2.9305255
• Log P: 2.988271
• 摩尔折射率: 121.7694 cm^3
• 极化性: 41.42581 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.63
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6