4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 718044
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c12c(NC(=O)CC1c1scc(c1)CN1CCCC1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1scc(c1)CN1CCCC1
• InChI: InChI=1S/C15H18N4OS/c20-14-6-11(12-7-16-18-15(12)17-14)13-5-10(9-21-13)8-19-3-1-2-4-19/h5,7,9,11H,1-4,6,8H2,(H2,16,17,18,20)
• InChIKey: VMFOXAYWEPSPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.50736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9247194
• LogD (pH = 7.4): 0.78248173
• Log P: 2.096159
• 摩尔折射率: 85.881 cm^3
• 极化性: 31.393488 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.98
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3