N-[(2-chloropyridin-3-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 834187
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: C(=O)(N(Cc1c(nccc1)Cl)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1cccnc1Cl
• InChI: InChI=1S/C17H15ClN4O/c1-22(11-14-3-2-9-19-16(14)18)17(23)13-6-4-12(5-7-13)15-8-10-20-21-15/h2-10H,11H2,1H3,(H,20,21)
• InChIKey: AYISFILUCNRRMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.939361
• LogD (pH = 7.4): 2.9395185
• Log P: 2.9395204
• 摩尔折射率: 91.7032 cm^3
• 极化性: 35.219486 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.69
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4