4-(2H-1,3-benzodioxol-5-yl)-3-methyl-1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 605256
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1C(CCC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC1CCCN1C(=O)Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H20N4O4/c1-11-4-3-7-19(11)16(22)9-20-17(23)21(12(2)18-20)13-5-6-14-15(8-13)25-10-24-14/h5-6,8,11H,3-4,7,9-10H2,1-2H3
• InChIKey: ULMHWBOTBAUBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-yl)-3-methyl-1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-yl)-5-methyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-one
• 别名: 4-(1,3-benzodioxol-5-yl)-5-methyl-2-[2-(2-methyl-1-pyrrolidinyl)-2-oxoethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.546265
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1094509
• LogD (pH = 7.4): 1.1094509
• Log P: 1.1094509
• 摩尔折射率: 88.1635 cm^3
• 极化性: 34.0969 Å^3
• 极化表面积: 74.68 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: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3