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

• ChemBase编号: 623893
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NC1CCCC1
• InChI: InChI=1S/C17H19N3O4/c21-17(18-11-3-1-2-4-11)14-7-12(19-20-14)9-22-13-5-6-15-16(8-13)24-10-23-15/h5-8,11H,1-4,9-10H2,(H,18,21)(H,19,20)
• InChIKey: XYGBXWSMVISCEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.110089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2022295
• LogD (pH = 7.4): 2.194157
• Log P: 2.202335
• 摩尔折射率: 86.4819 cm^3
• 极化性: 33.08694 Å^3
• 极化表面积: 85.47 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: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.46
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 5