1-(1-cyclopropylethyl)-5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 345053
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c12nc(c3c(cc4c(c3)OCO4)OC)[nH]c2cnn1C(C1CC1)C
• Canonical SMILES: COc1cc2OCOc2cc1c1[nH]c2c(n1)n(nc2)C(C1CC1)C
• InChI: InChI=1S/C17H18N4O3/c1-9(10-3-4-10)21-17-12(7-18-21)19-16(20-17)11-5-14-15(24-8-23-14)6-13(11)22-2/h5-7,9-10H,3-4,8H2,1-2H3,(H,19,20)
• InChIKey: NACQEFPSOIZADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropylethyl)-5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-(1-cyclopropylethyl)-5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-(1-cyclopropylethyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.992908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3708386
• LogD (pH = 7.4): 2.3760774
• Log P: 2.3858616
• 摩尔折射率: 107.7665 cm^3
• 极化性: 34.44312 Å^3
• 极化表面积: 74.19 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.06
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 6