2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide

• ChemBase编号: 481516
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(C1CN(CC1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCC(C1)N(C(=O)Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C18H23N5O4/c1-12-19-22(10-17(24)21(3)14-6-7-20(2)9-14)18(25)23(12)13-4-5-15-16(8-13)27-11-26-15/h4-5,8,14H,6-7,9-11H2,1-3H3
• InChIKey: HIDCCRSLKHZBEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.563408
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5011837
• LogD (pH = 7.4): -0.7322571
• Log P: 0.25392485
• 摩尔折射率: 96.7894 cm^3
• 极化性: 37.45599 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.5
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 4