4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 692466
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(c(nn(c1)CC)C)NC(=O)N1CC(=O)N(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCn1nc(c(c1)NC(=O)N1CCN(C(=O)C1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H23N5O4/c1-3-24-10-15(13(2)21-24)20-19(26)23-7-6-22(18(25)11-23)9-14-4-5-16-17(8-14)28-12-27-16/h4-5,8,10H,3,6-7,9,11-12H2,1-2H3,(H,20,26)
• InChIKey: ODZWCENRQBRQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(1-ethyl-3-methylpyrazol-4-yl)-3-oxopiperazine-1-carboxamide
• 别名: 4-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.172889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5351518
• LogD (pH = 7.4): 0.535303
• Log P: 0.5353754
• 摩尔折射率: 113.7453 cm^3
• 极化性: 38.499306 Å^3
• 极化表面积: 88.93 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.73
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4