1-[4-(propan-2-yl)phenyl]-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrrolidin-2-one

• ChemBase编号: 777955
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CC(C(=O)N2Cc3c(n[nH]c3)CC2)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1CC(CN1c1ccc(cc1)C(C)C)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C20H24N4O2/c1-13(2)14-3-5-17(6-4-14)24-12-15(9-19(24)25)20(26)23-8-7-18-16(11-23)10-21-22-18/h3-6,10,13,15H,7-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: BYEZUFBXJAFHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(propan-2-yl)phenyl]-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-(4-isopropylphenyl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrrolidin-2-one
• 别名: 1-(4-isopropylphenyl)-4-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.643749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6644106
• LogD (pH = 7.4): 1.664464
• Log P: 1.664465
• 摩尔折射率: 99.8563 cm^3
• 极化性: 37.85603 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.07
• LOG S: -3.54
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3