N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 788049
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1ccccc1n1cccn1)C)c1ccccn1
• InChI: InChI=1S/C19H20N4O2/c1-22(18(14-25-2)16-9-5-6-11-20-16)19(24)15-8-3-4-10-17(15)23-13-7-12-21-23/h3-13,18H,14H2,1-2H3
• InChIKey: NNQYFTBWHYBARJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(pyrazol-1-yl)benzamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-2-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.1101515
• Log P: 2.11031
• 摩尔折射率: 96.0138 cm^3
• 极化性: 36.991688 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.097908

Provided by Chembridge

• Log P: 1.16
• LOG S: -1.34
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0