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

• ChemBase编号: 681986
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: n1(c(n[nH]c1=O)Cc1c[nH]c2c1cccc2)C1CCCC1
• Canonical SMILES: O=c1[nH]nc(n1C1CCCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N4O/c21-16-19-18-15(20(16)12-5-1-2-6-12)9-11-10-17-14-8-4-3-7-13(11)14/h3-4,7-8,10,12,17H,1-2,5-6,9H2,(H,19,21)
• InChIKey: HVGOVVOXOYKVKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.49894
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9516172
• LogD (pH = 7.4): 2.9513016
• Log P: 2.9516213
• 摩尔折射率: 80.2839 cm^3
• 极化性: 31.877003 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: 3.08
• LOG S: -3.89
• 极化表面积: 66.47 Å^2
• 可自由旋转的化学键: 3