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

• ChemBase编号: 315442
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C(C)C)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CC(N(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H23N5O4/c1-13(2)25(10-14-8-21-24(3)9-14)20(26)17-6-15(22-23-17)11-27-16-4-5-18-19(7-16)29-12-28-18/h4-9,13H,10-12H2,1-3H3,(H,22,23)
• InChIKey: ONJCCZLKLPKRLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.074436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9969324
• LogD (pH = 7.4): 1.9961286
• Log P: 1.9970251
• 摩尔折射率: 117.6488 cm^3
• 极化性: 40.138584 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: 1.81
• LOG S: -3.49
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 6