N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 705924
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C22H28N4O/c1-14-11-15(2)22-19(12-14)18(16(3)25-22)13-21(27)23-8-4-10-26-20(7-9-24-26)17-5-6-17/h7,9,11-12,17,25H,4-6,8,10,13H2,1-3H3,(H,23,27)
• InChIKey: YMNMZJWYTMUDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.855309
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2654772
• LogD (pH = 7.4): 3.2657614
• Log P: 3.265765
• 摩尔折射率: 120.604 cm^3
• 极化性: 42.36948 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.74
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 7