1,5-dimethyl-N-[(2-phenoxypyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 464356
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(nn(c(c1)C)C)C(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-13-11-16(21-22(13)2)17(23)20-12-14-7-6-10-19-18(14)24-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,20,23)
• InChIKey: SSYHEBGTFKHCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-N-[(2-phenoxypyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1,5-dimethyl-N-[(2-phenoxypyridin-3-yl)methyl]pyrazole-3-carboxamide
• 别名: 1,5-dimethyl-N-[(2-phenoxy-3-pyridinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.098833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6623094
• LogD (pH = 7.4): 2.6623783
• Log P: 2.6623793
• 摩尔折射率: 102.7242 cm^3
• 极化性: 34.36981 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -5.33
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5