1-({5-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]thiophen-3-yl}methyl)pyrrolidine

• ChemBase编号: 446718
• 分子式: C18H19N5S2
• 平均质量: 369.50696
• 单一同位素质量: 369.10818763
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1scc(c1)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C18H19N5S2/c1-2-6-22(5-1)10-13-8-16(25-12-13)17-20-15-9-19-23(18(15)21-17)11-14-4-3-7-24-14/h3-4,7-9,12H,1-2,5-6,10-11H2,(H,20,21)
• InChIKey: YCLFRSURVSBQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]thiophen-3-yl}methyl)pyrrolidine
• IUPAC传统名: 1-({5-[1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]thiophen-3-yl}methyl)pyrrolidine
• 别名: 5-[4-(1-pyrrolidinylmethyl)-2-thienyl]-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.367135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36112612
• LogD (pH = 7.4): 1.9944634
• Log P: 2.7931252
• 摩尔折射率: 123.6517 cm^3
• 极化性: 39.728504 Å^3
• 极化表面积: 49.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.54
• 极化表面积: 49.74 Å^2