N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 744495
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H21N3O3/c1-3-8-20-10-14(12(2)19-20)17(21)18-7-6-13-4-5-15-16(9-13)23-11-22-15/h4-5,9-10H,3,6-8,11H2,1-2H3,(H,18,21)
• InChIKey: RHYVQMTWNGXRTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.493213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1223547
• LogD (pH = 7.4): 2.1224885
• Log P: 2.1224906
• 摩尔折射率: 97.9351 cm^3
• 极化性: 32.941036 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.75
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6