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

• ChemBase编号: 435042
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)CCc1ccccn1
• InChI: InChI=1S/C20H20N4O4/c1-24(9-7-14-4-2-3-8-21-14)20(25)17-10-15(22-23-17)12-26-16-5-6-18-19(11-16)28-13-27-18/h2-6,8,10-11H,7,9,12-13H2,1H3,(H,22,23)
• InChIKey: CSSLYCGQBNAGND-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-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.088073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8526093
• LogD (pH = 7.4): 1.8951418
• Log P: 1.8965943
• 摩尔折射率: 101.5983 cm^3
• 极化性: 38.80768 Å^3
• 极化表面积: 89.57 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: 1
• Log P: 1.27
• LOG S: -3.56
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 7