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

• ChemBase编号: 612050
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1sc(cc1)CN1CCCCC1
• Canonical SMILES: O=C1CC(c2ccc(s2)CN2CCCCC2)c2c(N1)n(C)nc2C1CC1
• InChI: InChI=1S/C20H26N4OS/c1-23-20-18(19(22-23)13-5-6-13)15(11-17(25)21-20)16-8-7-14(26-16)12-24-9-3-2-4-10-24/h7-8,13,15H,2-6,9-12H2,1H3,(H,21,25)
• InChIKey: ZWUAEMRYSVHJGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.258233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11214818
• LogD (pH = 7.4): 1.785954
• Log P: 3.2028432
• 摩尔折射率: 116.4126 cm^3
• 极化性: 39.701794 Å^3
• 极化表面积: 50.16 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: 2.99
• LOG S: -4.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4