4-ethyl-3-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 641866
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2[nH]c3c(c2C)cc(cc3)F)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C19H24FN5O/c1-3-25-18(22-23-19(25)26)13-6-8-24(9-7-13)11-17-12(2)15-10-14(20)4-5-16(15)21-17/h4-5,10,13,21H,3,6-9,11H2,1-2H3,(H,23,26)
• InChIKey: BJEFCRKUGXPTPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.52495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1139138
• LogD (pH = 7.4): 1.5927434
• Log P: 2.7726128
• 摩尔折射率: 99.3714 cm^3
• 极化性: 38.499138 Å^3
• 极化表面积: 63.73 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: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.92
• 极化表面积: 69.71 Å^2
• 可自由旋转的化学键: 4