5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 350613
• 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)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N4O4/c1-12-3-2-4-13(21-12)9-20-19(24)16-7-14(22-23-16)10-25-15-5-6-17-18(8-15)27-11-26-17/h2-8H,9-11H2,1H3,(H,20,24)(H,22,23)
• InChIKey: XLMYDMSQLPYGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.107033
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.480844
• LogD (pH = 7.4): 1.5578575
• Log P: 1.5672756
• 摩尔折射率: 96.5937 cm^3
• 极化性: 36.898678 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: 2.12
• LOG S: -4.93
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 6