4-(3-fluorophenyl)-3-(1H-indol-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 795098
• 分子式: C17H13FN4O
• 平均质量: 308.3097232
• 单一同位素质量: 308.10733928
• SMILES: n1(c(n[nH]c1=O)Cc1c[nH]c2c1cccc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1c(n[nH]c1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H13FN4O/c18-12-4-3-5-13(9-12)22-16(20-21-17(22)23)8-11-10-19-15-7-2-1-6-14(11)15/h1-7,9-10,19H,8H2,(H,21,23)
• InChIKey: UEZRGZXUMHKCMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenyl)-3-(1H-indol-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(3-fluorophenyl)-5-(1H-indol-3-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(3-fluorophenyl)-5-(1H-indol-3-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.24098
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.397507
• LogD (pH = 7.4): 3.3918319
• Log P: 3.39758
• 摩尔折射率: 83.8647 cm^3
• 极化性: 32.61998 Å^3
• 极化表面积: 60.49 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: 2
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.44
• 极化表面积: 66.47 Å^2
• 可自由旋转的化学键: 3