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

• ChemBase编号: 394532
• 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)N(CCn1cncc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)CCn1cncc1
• InChI: InChI=1S/C18H19N5O4/c1-22(6-7-23-5-4-19-11-23)18(24)15-8-13(20-21-15)10-25-14-2-3-16-17(9-14)27-12-26-16/h2-5,8-9,11H,6-7,10,12H2,1H3,(H,20,21)
• InChIKey: HKKCFJLYWZZMJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.087016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.446509
• LogD (pH = 7.4): 0.9099881
• Log P: 0.9782359
• 摩尔折射率: 96.9059 cm^3
• 极化性: 36.5628 Å^3
• 极化表面积: 94.5 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: 7
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.64
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 7