5-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 775793
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H15N5O2/c1-8-16-13(19-18-8)7-15-14(20)12-6-9-5-10(21-2)3-4-11(9)17-12/h3-6,17H,7H2,1-2H3,(H,15,20)(H,16,18,19)
• InChIKey: MSZLEOZNOZRHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-2-carboxamide
• 别名: 5-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.045111
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.85334176
• LogD (pH = 7.4): 0.84434706
• Log P: 0.85379773
• 摩尔折射率: 78.8858 cm^3
• 极化性: 30.0143 Å^3
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.28
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 4