N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-pentanamidobenzamide

• ChemBase编号: 477389
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1ccc(NC(=O)CCCC)cc1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N4O2/c1-4-5-6-18(24)21-16-9-7-15(8-10-16)19(25)20-12-11-17-13(2)22-23-14(17)3/h7-10H,4-6,11-12H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: JROVVIKMDSAYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-pentanamidobenzamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-pentanamidobenzamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(pentanoylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.579402
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.519802
• LogD (pH = 7.4): 2.5231524
• Log P: 2.5231955
• 摩尔折射率: 101.5212 cm^3
• 极化性: 37.174328 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.55
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8