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

• ChemBase编号: 327559
• 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)NCCN1CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCCN1CCCC1
• InChI: InChI=1S/C18H23N5O4/c1-13-20-22(11-17(24)19-6-9-21-7-2-3-8-21)18(25)23(13)14-4-5-15-16(10-14)27-12-26-15/h4-5,10H,2-3,6-9,11-12H2,1H3,(H,19,24)
• InChIKey: JZKYLYYXXWFWSM-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-[2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-(pyrrolidin-1-yl)ethyl]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-[2-(1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.405857
• LogD (pH = 7.4): -0.65861815
• Log P: 0.48784438
• 摩尔折射率: 96.8671 cm^3
• 极化性: 37.45599 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.739654
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: -0.76
• LOG S: -2.58
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6