5-fluoro-3-methyl-2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-1H-indole

• ChemBase编号: 744751
• 分子式: C18H23FN6
• 平均质量: 342.4138232
• 单一同位素质量: 342.19682299
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H23FN6/c1-14-16-10-15(19)2-3-17(16)22-18(14)11-24-6-4-23(5-7-24)8-9-25-13-20-12-21-25/h2-3,10,12-13,22H,4-9,11H2,1H3
• InChIKey: DLYRWMWUMXBBBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.810812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39585182
• LogD (pH = 7.4): 1.3555
• Log P: 1.9797099
• 摩尔折射率: 109.0389 cm^3
• 极化性: 37.59431 Å^3
• 极化表面积: 52.98 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: 0.67
• LOG S: -1.26
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5