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

• ChemBase编号: 434180
• 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(Cc1c(cncc1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)Cc1ccncc1C
• InChI: InChI=1S/C20H20N4O4/c1-13-9-21-6-5-14(13)10-24(2)20(25)17-7-15(22-23-17)11-26-16-3-4-18-19(8-16)28-12-27-18/h3-9H,10-12H2,1-2H3,(H,22,23)
• InChIKey: UTMFXSMHAQDVRU-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-[(3-methylpyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.082682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.815925
• LogD (pH = 7.4): 2.085296
• Log P: 2.091531
• 摩尔折射率: 102.4623 cm^3
• 极化性: 38.73093 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: 1.81
• LOG S: -3.46
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 6