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

• ChemBase编号: 686258
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)c1c2ccn(c2ccc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1cccc2c1ccn2C)C
• InChI: InChI=1S/C18H23N5/c1-13-19-18(23(20-13)14-7-10-21(2)11-8-14)16-5-4-6-17-15(16)9-12-22(17)3/h4-6,9,12,14H,7-8,10-11H2,1-3H3
• InChIKey: OWTWPIGEZDFBHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6069349
• LogD (pH = 7.4): 1.070121
• Log P: 2.6254478
• 摩尔折射率: 115.2958 cm^3
• 极化性: 37.067844 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.8
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 2