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

• ChemBase编号: 817597
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N5O4/c1-11(12-7-19-23(2)8-12)20-18(24)15-5-13(21-22-15)9-25-14-3-4-16-17(6-14)27-10-26-16/h3-8,11H,9-10H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: CIYGYMCJWJLARS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.104984
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.416358
• LogD (pH = 7.4): 1.4082665
• Log P: 1.4165411
• 摩尔折射率: 108.0035 cm^3
• 极化性: 36.4767 Å^3
• 极化表面积: 103.29 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: 2
• Log P: 1.54
• LOG S: -4.95
• 极化表面积: 103.29 Å^2
• 可自由旋转的化学键: 6