1-cyclopropyl-4-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-2-one

• ChemBase编号: 830460
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(n[nH]c2CCN(C(=O)C2CN(C(=O)C2)C2CC2)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C21H24N4O3/c1-28-16-4-2-3-13(9-16)20-17-12-24(8-7-18(17)22-23-20)21(27)14-10-19(26)25(11-14)15-5-6-15/h2-4,9,14-15H,5-8,10-12H2,1H3,(H,22,23)
• InChIKey: RGLVEMXJFGAYNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7638604
• LogD (pH = 7.4): 0.76394135
• Log P: 0.7639425
• 摩尔折射率: 104.8922 cm^3
• 极化性: 41.0854 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.2
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3