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

• ChemBase编号: 509680
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1scc(c1)CN1CCCC1
• Canonical SMILES: O=C1CC(c2scc(c2)CN2CCCC2)c2c(N1)n(C)nc2C1CC1
• InChI: InChI=1S/C19H24N4OS/c1-22-19-17(18(21-22)13-4-5-13)14(9-16(24)20-19)15-8-12(11-25-15)10-23-6-2-3-7-23/h8,11,13-14H,2-7,9-10H2,1H3,(H,20,24)
• InChIKey: TWUYERVHVICVJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-methyl-4-[4-(pyrrolidin-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-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-cyclopropyl-1-methyl-4-[4-(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: 13.25823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3944746
• LogD (pH = 7.4): 1.3132935
• Log P: 2.625835
• 摩尔折射率: 112.0275 cm^3
• 极化性: 37.861076 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: 2.43
• LOG S: -3.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4