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

• ChemBase编号: 821186
• 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)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N4O4/c1-2-16(13-5-7-21-8-6-13)22-20(25)17-9-14(23-24-17)11-26-15-3-4-18-19(10-15)28-12-27-18/h3-10,16H,2,11-12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: VLICDJGGFMCZAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.104803
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1852474
• LogD (pH = 7.4): 2.2836893
• Log P: 2.293531
• 摩尔折射率: 101.4672 cm^3
• 极化性: 38.804688 Å^3
• 极化表面积: 98.36 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: 2
• Log P: 2.46
• LOG S: -4.42
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 6