N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 360842
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N(C(c2cc3c(OCCO3)cc2)C)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C18H23N3O3/c1-4-5-14-11-15(20-19-14)18(22)21(3)12(2)13-6-7-16-17(10-13)24-9-8-23-16/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,19,20)
• InChIKey: BIRIMRMGTJYVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.764242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4259346
• LogD (pH = 7.4): 2.42425
• Log P: 2.4260788
• 摩尔折射率: 92.3029 cm^3
• 极化性: 34.85754 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.24
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5