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

• ChemBase编号: 861547
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C(c1ccncn1)C
• InChI: InChI=1S/C19H19N5O4/c1-12(15-5-6-20-10-21-15)24(2)19(25)16-7-13(22-23-16)9-26-14-3-4-17-18(8-14)28-11-27-17/h3-8,10,12H,9,11H2,1-2H3,(H,22,23)
• InChIKey: SQJOQVHJVXLBAR-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-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[1-(4-pyrimidinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.0769825
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5224732
• LogD (pH = 7.4): 1.5216172
• Log P: 1.5225079
• 摩尔折射率: 100.214 cm^3
• 极化性: 37.947517 Å^3
• 极化表面积: 102.46 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: 7
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.94
• 极化表面积: 102.46 Å^2
• 可自由旋转的化学键: 6