2-(cyclopent-2-en-1-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 328362
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: n1c(cc([nH]1)CCC)CN(C(=O)CC1C=CCC1)C
• Canonical SMILES: CN(C(=O)CC1CCC=C1)Cc1cc([nH]n1)CCC
• InChI: InChI=1S/C15H23N3O/c1-3-6-13-10-14(17-16-13)11-18(2)15(19)9-12-7-4-5-8-12/h4,7,10,12H,3,5-6,8-9,11H2,1-2H3,(H,16,17)
• InChIKey: NJLSJZKVJAYCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-cyclopent-2-en-1-yl-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.40005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1893172
• LogD (pH = 7.4): 2.1894567
• Log P: 2.1894586
• 摩尔折射率: 78.6047 cm^3
• 极化性: 29.389183 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.07
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6