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

• ChemBase编号: 391558
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCc1nc([nH]n1)C)C)c1ccccc1
• Canonical SMILES: O=C(CCc1n[nH]c(n1)C)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H25N5O/c1-14-11-18(13-24-21(29)10-9-20-25-16(3)27-28-20)23-19(12-14)15(2)22(26-23)17-7-5-4-6-8-17/h4-8,11-12,26H,9-10,13H2,1-3H3,(H,24,29)(H,25,27,28)
• InChIKey: CFHNQAHYGXHDCO-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-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.131256
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.972923
• LogD (pH = 7.4): 3.9659464
• Log P: 3.9737182
• 摩尔折射率: 116.392 cm^3
• 极化性: 45.902973 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 3.11
• LOG S: -4.68
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6