N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 715464
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: COCC(N(C(=O)c1ccc(cc1)c1n[nH]cc1)C)c1ccccn1
• InChI: InChI=1S/C19H20N4O2/c1-23(18(13-25-2)17-5-3-4-11-20-17)19(24)15-8-6-14(7-9-15)16-10-12-21-22-16/h3-12,18H,13H2,1-2H3,(H,21,22)
• InChIKey: VNTVGWMIZXRYCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.758974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.349257
• LogD (pH = 7.4): 2.3615916
• Log P: 2.3617513
• 摩尔折射率: 96.1037 cm^3
• 极化性: 37.669098 Å^3
• 极化表面积: 71.11 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: 0.74
• LOG S: -0.99
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6