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

• ChemBase编号: 573688
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCc1c(cncc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCc1ccncc1C
• InChI: InChI=1S/C19H18N4O4/c1-12-8-20-5-4-13(12)9-21-19(24)16-6-14(22-23-16)10-25-15-2-3-17-18(7-15)27-11-26-17/h2-8H,9-11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: ZUGJFEGCRVOMJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108663
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.592063
• LogD (pH = 7.4): 1.854392
• Log P: 1.8678551
• 摩尔折射率: 97.5656 cm^3
• 极化性: 36.89759 Å^3
• 极化表面积: 98.36 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: 2
• Log P: 2.07
• LOG S: -4.45
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 6