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

• ChemBase编号: 687647
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(ncc(c1OC)C)CN(C(=O)c1ccc(c2n[nH]cc2)cc1)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1ccc(cc1)c1n[nH]cc1)C
• InChI: InChI=1S/C20H22N4O2/c1-13-11-21-18(14(2)19(13)26-4)12-24(3)20(25)16-7-5-15(6-8-16)17-9-10-22-23-17/h5-11H,12H2,1-4H3,(H,22,23)
• InChIKey: CTKHXALXYZFWCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1152163
• LogD (pH = 7.4): 3.0090628
• Log P: 3.065942
• 摩尔折射率: 101.8605 cm^3
• 极化性: 39.341843 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5