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

• ChemBase编号: 525901
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1cc(nn1C1CCCC1)C
• InChI: InChI=1S/C17H24N6O2/c1-12-8-16(23(20-12)14-4-2-3-5-14)19-17(25)21-10-13-9-18-22(6-7-24)15(13)11-21/h8-9,14,24H,2-7,10-11H2,1H3,(H,19,25)
• InChIKey: UNWCKOICAQXQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC传统名: N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• 别名: N-(1-cyclopentyl-3-methyl-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: 13.159852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4608938
• LogD (pH = 7.4): 0.4614378
• Log P: 0.46144548
• 摩尔折射率: 116.7929 cm^3
• 极化性: 35.100815 Å^3
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.18
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 4