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

• ChemBase编号: 834554
• 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)C(n1ncnc1)C)C)c1ccccc1
• Canonical SMILES: O=C(C(n1cncn1)C)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-14-9-18(11-24-22(28)16(3)27-13-23-12-25-27)21-19(10-14)15(2)20(26-21)17-7-5-4-6-8-17/h4-10,12-13,16,26H,11H2,1-3H3,(H,24,28)
• InChIKey: QKIOVKMRZONTJC-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]-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.156969
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.59518
• LogD (pH = 7.4): 3.595369
• Log P: 3.5953717
• 摩尔折射率: 122.2281 cm^3
• 极化性: 44.13882 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.95
• LOG S: -4.44
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5