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

• ChemBase编号: 560627
• 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)NCCC1OCCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCCC1CCCCO1
• InChI: InChI=1S/C19H23N3O5/c23-19(20-7-6-14-3-1-2-8-24-14)16-9-13(21-22-16)11-25-15-4-5-17-18(10-15)27-12-26-17/h4-5,9-10,14H,1-3,6-8,11-12H2,(H,20,23)(H,21,22)
• InChIKey: QRCOZKPWBPHXCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114305
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7706461
• LogD (pH = 7.4): 1.7626506
• Log P: 1.7707504
• 摩尔折射率: 97.7898 cm^3
• 极化性: 37.478508 Å^3
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.79
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 7