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

• ChemBase编号: 760035
• 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)C1CN(Cc2[nH]c3c(c2C)cc(cc3)F)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C19H24FN5O/c1-3-25-18(22-23-19(25)26)13-5-4-8-24(10-13)11-17-12(2)15-9-14(20)6-7-16(15)21-17/h6-7,9,13,21H,3-5,8,10-11H2,1-2H3,(H,23,26)
• InChIKey: PPJRAPNBQGSMSJ-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-3-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-3-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.51094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.71737355
• LogD (pH = 7.4): 2.4617922
• Log P: 3.0625184
• 摩尔折射率: 99.2174 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: 1.4
• LOG S: -3.0
• 极化表面积: 69.71 Å^2
• 可自由旋转的化学键: 4