4-(4-methoxy-2-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 781046
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1(c(n[nH]c1=O)CN1CCCC1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(n[nH]c1=O)CN1CCCC1
• InChI: InChI=1S/C15H20N4O2/c1-11-9-12(21-2)5-6-13(11)19-14(16-17-15(19)20)10-18-7-3-4-8-18/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,20)
• InChIKey: GNLIYCMIEKPBAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.088454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7008938
• LogD (pH = 7.4): 1.8781599
• Log P: 1.9748222
• 摩尔折射率: 80.3143 cm^3
• 极化性: 30.634237 Å^3
• 极化表面积: 57.17 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.36
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4