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

• ChemBase编号: 699018
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)c1ccc(NC(=O)CCCC)cc1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NC(c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C21H30N4O2/c1-6-8-9-19(26)23-18-12-10-17(11-13-18)21(27)22-14(3)20-15(4)24-25(7-2)16(20)5/h10-14H,6-9H2,1-5H3,(H,22,27)(H,23,26)
• InChIKey: JPKJMMNMGJCAHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.586352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1297243
• LogD (pH = 7.4): 3.1315696
• Log P: 3.1315935
• 摩尔折射率: 121.1496 cm^3
• 极化性: 40.771694 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 3.12
• LOG S: -4.57
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8