N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 635259
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCn1ncnc1)C)c1ccccc1
• Canonical SMILES: O=C(CCn1cncn1)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-15-10-18(12-24-20(28)8-9-27-14-23-13-25-27)22-19(11-15)16(2)21(26-22)17-6-4-3-5-7-17/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3,(H,24,28)
• InChIKey: CVEHFUCPPILUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.461982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2633772
• LogD (pH = 7.4): 3.263617
• Log P: 3.2636201
• 摩尔折射率: 122.4336 cm^3
• 极化性: 44.139324 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.72
• LOG S: -4.25
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6