5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 660264
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)CC1CCCCO1
• InChI: InChI=1S/C19H23N3O5/c1-22(10-15-4-2-3-7-24-15)19(23)16-8-13(20-21-16)11-25-14-5-6-17-18(9-14)27-12-26-17/h5-6,8-9,15H,2-4,7,10-12H2,1H3,(H,20,21)
• InChIKey: BNRHEKACFYPBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.085746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9344544
• LogD (pH = 7.4): 1.9335941
• Log P: 1.9344667
• 摩尔折射率: 97.8211 cm^3
• 极化性: 37.478462 Å^3
• 极化表面积: 85.91 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: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.29
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6