5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 625308
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c12nc(c3cc4c(cc3OC)CCC4)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: COc1cc2CCCc2cc1c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C19H18N4OS/c1-24-17-9-13-5-2-4-12(13)8-15(17)18-21-16-10-20-23(19(16)22-18)11-14-6-3-7-25-14/h3,6-10H,2,4-5,11H2,1H3,(H,21,22)
• InChIKey: MMDHNLPPFQWOGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.032984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1948824
• LogD (pH = 7.4): 4.2015586
• Log P: 4.210516
• 摩尔折射率: 120.0225 cm^3
• 极化性: 38.21521 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.51
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4