N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

• ChemBase编号: 656902
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n1[nH]c(c(c1CCC(=O)NCCNC(=O)c1c(Cl)cccc1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-11-12(2)21-22-15(11)7-8-16(23)19-9-10-20-17(24)13-5-3-4-6-14(13)18/h3-6H,7-10H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: HQTZPQIXNHLXJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• 别名: 2-chloro-N-(2-{[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]amino}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.560449
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8432218
• LogD (pH = 7.4): 1.8434576
• Log P: 1.8434608
• 摩尔折射率: 95.0089 cm^3
• 极化性: 35.42897 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 1.22
• LOG S: -2.79
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7