N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-5-{1-[(3E)-pent-3-enoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 602685
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)c1sc(C2N(C(=O)C/C=C/C)CCC2)cc1
• Canonical SMILES: C/C=C/CC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1n(C)nc(c1CC)C
• InChI: InChI=1S/C21H28N4O2S/c1-5-7-10-19(26)25-13-8-9-16(25)17-11-12-18(28-17)21(27)22-20-15(6-2)14(3)23-24(20)4/h5,7,11-12,16H,6,8-10,13H2,1-4H3,(H,22,27)/b7-5+
• InChIKey: ALOMDDCETSTMJK-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-5-{1-[(3E)-pent-3-enoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(4-ethyl-2,5-dimethylpyrazol-3-yl)-5-{1-[(3E)-pent-3-enoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-5-{1-[(3E)-3-pentenoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.330725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.57803
• LogD (pH = 7.4): 3.5785582
• Log P: 3.57857
• 摩尔折射率: 125.6265 cm^3
• 极化性: 42.374542 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.51
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6