N-(3-chloro-4-propanamidophenyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 412201
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(c(n(nc1)CCC)C)C(=O)Nc1cc(c(NC(=O)CC)cc1)Cl
• Canonical SMILES: CCCn1ncc(c1C)C(=O)Nc1ccc(c(c1)Cl)NC(=O)CC
• InChI: InChI=1S/C17H21ClN4O2/c1-4-8-22-11(3)13(10-19-22)17(24)20-12-6-7-15(14(18)9-12)21-16(23)5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: CZYZOWPBFFTVNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-propanamidophenyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(3-chloro-4-propanamidophenyl)-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[3-chloro-4-(propionylamino)phenyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.382903
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1141317
• LogD (pH = 7.4): 3.1141684
• Log P: 3.1141732
• 摩尔折射率: 109.2119 cm^3
• 极化性: 35.596153 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.31
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6