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

• ChemBase编号: 353457
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c12c(C(c3sc(cc3)CN3CCCC3)CC(=O)N2)c(nn1CCC)C
• Canonical SMILES: CCCn1nc(c2c1NC(=O)CC2c1ccc(s1)CN1CCCC1)C
• InChI: InChI=1S/C19H26N4OS/c1-3-8-23-19-18(13(2)21-23)15(11-17(24)20-19)16-7-6-14(25-16)12-22-9-4-5-10-22/h6-7,15H,3-5,8-12H2,1-2H3,(H,20,24)
• InChIKey: LZXNUKKYYJJPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-propyl-4-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-methyl-1-propyl-4-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-methyl-1-propyl-4-[5-(pyrrolidin-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: 13.245636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30568475
• LogD (pH = 7.4): 1.320241
• Log P: 2.8578086
• 摩尔折射率: 113.685 cm^3
• 极化性: 38.587795 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5