2-[5-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 579218
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(C(=O)N2Cc3c(C2)cnn3CCO)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1Cc2c(C1)cnn2CCO
• InChI: InChI=1S/C15H21N5O2/c1-3-4-19-9-13(11(2)17-19)15(22)18-8-12-7-16-20(5-6-21)14(12)10-18/h7,9,21H,3-6,8,10H2,1-2H3
• InChIKey: RENSXUJYTHERNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(3-methyl-1-propylpyrazole-4-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15692604
• LogD (pH = 7.4): -0.15674391
• Log P: -0.15674159
• 摩尔折射率: 105.9377 cm^3
• 极化性: 30.805676 Å^3
• 极化表面积: 76.18 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: 1
• Log P: -0.96
• LOG S: -1.9
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5