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

• ChemBase编号: 407417
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(n(nc(n1)C)c1ncccc1)c1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)c1nc(nn1c1ccccn1)C
• InChI: InChI=1S/C17H15N5O/c1-11-19-17(22(21-11)16-5-3-4-8-18-16)15-10-12-9-13(23-2)6-7-14(12)20-15/h3-10,20H,1-2H3
• InChIKey: ZGEACCAPOUYJDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.454761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0793655
• LogD (pH = 7.4): 3.079424
• Log P: 3.079425
• 摩尔折射率: 98.9036 cm^3
• 极化性: 34.721462 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.96
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3