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

• ChemBase编号: 734090
• 分子式: C20H22N6S
• 平均质量: 378.49388
• 单一同位素质量: 378.16266573
• SMILES: c12nc([nH]c1cnn2Cc1cnccc1)c1sc(cc1)CN1CCCCC1
• Canonical SMILES: C1CCN(CC1)Cc1ccc(s1)c1[nH]c2c(n1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C20H22N6S/c1-2-9-25(10-3-1)14-16-6-7-18(27-16)19-23-17-12-22-26(20(17)24-19)13-15-5-4-8-21-11-15/h4-8,11-12H,1-3,9-10,13-14H2,(H,23,24)
• InChIKey: QVVUIRGPPVKPOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.39357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37554023
• LogD (pH = 7.4): 1.3611296
• Log P: 2.2048771
• 摩尔折射率: 128.99 cm^3
• 极化性: 42.026356 Å^3
• 极化表面积: 62.63 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: 3.7
• LOG S: -2.81
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5