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

• ChemBase编号: 546883
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H21N5O2/c1-11-19-12(2)22(20-11)8-7-18-17(23)16-10-13-9-14(24-4)5-6-15(13)21(16)3/h5-6,9-10H,7-8H2,1-4H3,(H,18,23)
• InChIKey: ITFZDJPPFTXCND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.968463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2345477
• LogD (pH = 7.4): 1.2354637
• Log P: 1.2354754
• 摩尔折射率: 103.5886 cm^3
• 极化性: 35.37471 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.98
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5