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

• ChemBase编号: 638540
• 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)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C19H18N4O4/c1-23(10-13-3-2-6-20-9-13)19(24)16-7-14(21-22-16)11-25-15-4-5-17-18(8-15)27-12-26-17/h2-9H,10-12H2,1H3,(H,21,22)
• InChIKey: OPPFJXWTLDZTHV-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-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(3-pyridinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.08263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5058234
• LogD (pH = 7.4): 1.5762211
• Log P: 1.5781097
• 摩尔折射率: 97.4211 cm^3
• 极化性: 36.97162 Å^3
• 极化表面积: 89.57 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: 1.36
• LOG S: -2.89
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 6