N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase编号: 356833
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1c(C)c(nn1c1ccccc1)CC
• InChI: InChI=1S/C20H24N6O2/c1-3-17-14(2)19(26(23-17)16-7-5-4-6-8-16)22-20(28)24-12-15-11-21-25(9-10-27)18(15)13-24/h4-8,11,27H,3,9-10,12-13H2,1-2H3,(H,22,28)
• InChIKey: LLRYDIMYNXJOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.375245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9784485
• LogD (pH = 7.4): 1.9786562
• Log P: 1.9786593
• 摩尔折射率: 119.5061 cm^3
• 极化性: 40.526974 Å^3
• 极化表面积: 88.21 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.37
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 5