6-(1-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 819748
• 分子式: C18H18N6O4
• 平均质量: 382.37332
• 单一同位素质量: 382.13895309
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c2c(cc3c(c2)OCO3)C(=O)N)c1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ncc(c1)c1cc2OCOc2cc1C(=O)N
• InChI: InChI=1S/C18H18N6O4/c1-10-3-16(23(2)22-10)21-17(25)8-24-7-11(6-20-24)12-4-14-15(28-9-27-14)5-13(12)18(19)26/h3-7H,8-9H2,1-2H3,(H2,19,26)(H,21,25)
• InChIKey: SUJULQKVWJSNPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: 6-(1-{[(2,5-dimethylpyrazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: 6-(1-{2-[(1,3-dimethyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.05022
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.08229514
• LogD (pH = 7.4): 0.08300156
• Log P: 0.08301144
• 摩尔折射率: 122.053 cm^3
• 极化性: 38.247425 Å^3
• 极化表面积: 126.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.28
• LOG S: -3.06
• 极化表面积: 126.29 Å^2
• 可自由旋转的化学键: 5