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

• ChemBase编号: 726696
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H21N5O4/c1-3-24-7-6-20-18(24)10-23(2)19(25)15-8-13(21-22-15)11-26-14-4-5-16-17(9-14)28-12-27-16/h4-9H,3,10-12H2,1-2H3,(H,21,22)
• InChIKey: JKUUKZCPTDWSCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.079638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79667574
• LogD (pH = 7.4): 1.3134207
• Log P: 1.3309625
• 摩尔折射率: 101.5051 cm^3
• 极化性: 38.314217 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: 1.23
• LOG S: -3.47
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 6