4-(2-methoxyacetyl)-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 705145
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C19H25N5O3/c1-22-18(16(13-20-22)15-7-4-3-5-8-15)21-19(26)24-10-6-9-23(11-12-24)17(25)14-27-2/h3-5,7-8,13H,6,9-12,14H2,1-2H3,(H,21,26)
• InChIKey: PKHGNUHRQWPLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyacetyl)-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(2-methoxyacetyl)-N-(2-methyl-4-phenylpyrazol-3-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-(methoxyacetyl)-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.078862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4489605
• LogD (pH = 7.4): 0.44899008
• Log P: 0.44899133
• 摩尔折射率: 114.3241 cm^3
• 极化性: 39.93227 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.77
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4