N-[(3S,4R)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 572476
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O2/c1-5-10-25-15(3)18(11-22-25)21(27)24-12-19(20(13-24)23-16(4)26)17-8-6-14(2)7-9-17/h6-9,11,19-20H,5,10,12-13H2,1-4H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: LLPTXLDPDKIYNQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.409652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8745596
• LogD (pH = 7.4): 1.874603
• Log P: 1.8746035
• 摩尔折射率: 117.7683 cm^3
• 极化性: 40.071632 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5