4-(dimethyl-1,2-oxazol-4-yl)-3-(1H-indol-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 735240
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: n1(c(n[nH]c1=O)Cc1c[nH]c2c1cccc2)c1c(onc1C)C
• Canonical SMILES: O=c1[nH]nc(n1c1c(C)noc1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H15N5O2/c1-9-15(10(2)23-20-9)21-14(18-19-16(21)22)7-11-8-17-13-6-4-3-5-12(11)13/h3-6,8,17H,7H2,1-2H3,(H,19,22)
• InChIKey: LPUFZVJFWYUOGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.22923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9502693
• LogD (pH = 7.4): 1.9444504
• Log P: 1.9503548
• 摩尔折射率: 84.8315 cm^3
• 极化性: 32.488876 Å^3
• 极化表面积: 86.52 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.05
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3