2-{5-[(3-acetyl-7-ethyl-1H-indol-1-yl)methyl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 611517
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(n(nc1C1CC1)CC(=O)O)Cn1cc(c2c1c(ccc2)CC)C(=O)C
• Canonical SMILES: CCc1cccc2c1n(Cc1nc(nn1CC(=O)O)C1CC1)cc2C(=O)C
• InChI: InChI=1S/C20H22N4O3/c1-3-13-5-4-6-15-16(12(2)25)9-23(19(13)15)10-17-21-20(14-7-8-14)22-24(17)11-18(26)27/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,26,27)
• InChIKey: VGMNIFWRUPHJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3-acetyl-7-ethyl-1H-indol-1-yl)methyl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(3-acetyl-7-ethylindol-1-yl)methyl]-3-cyclopropyl-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[(3-acetyl-7-ethyl-1H-indol-1-yl)methyl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6106915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1629082
• LogD (pH = 7.4): -0.31879312
• Log P: 2.924236
• 摩尔折射率: 112.2115 cm^3
• 极化性: 39.070755 Å^3
• 极化表面积: 90.01 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.89
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 7