1-cyclohexanecarbonyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 775834
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCc2[nH]nc(c2)C)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C17H26N4O2/c1-12-10-14(20-19-12)11-18-16(22)15-8-5-9-21(15)17(23)13-6-3-2-4-7-13/h10,13,15H,2-9,11H2,1H3,(H,18,22)(H,19,20)
• InChIKey: GWMBTPQBIXSZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.772748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.121883
• LogD (pH = 7.4): 1.1230499
• Log P: 1.123065
• 摩尔折射率: 88.3203 cm^3
• 极化性: 33.814945 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.32
• LOG S: -2.65
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4