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

• ChemBase编号: 754824
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCn1nc(c(c1C)CC)C
• InChI: InChI=1S/C19H26N4O2/c1-5-17-13(3)22-23(14(17)4)11-10-20-19(25)15-8-7-9-16(12-15)21-18(24)6-2/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,25)(H,21,24)
• InChIKey: FRHMJKSWEPVARW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.781048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5017772
• LogD (pH = 7.4): 2.5042787
• Log P: 2.5043108
• 摩尔折射率: 111.8988 cm^3
• 极化性: 37.098354 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.67
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7