1-(2-methoxyethyl)-3-[3-(2,2,2-trifluoroethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidine

• ChemBase编号: 615684
• 分子式: C16H23F3N4O2
• 平均质量: 360.3746296
• 单一同位素质量: 360.17731066
• SMILES: c12c(n[nH]c2CCN(C(=O)C2CN(CC2)CCOC)C1)CC(F)(F)F
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1CCc2c(C1)c(n[nH]2)CC(F)(F)F
• InChI: InChI=1S/C16H23F3N4O2/c1-25-7-6-22-4-2-11(9-22)15(24)23-5-3-13-12(10-23)14(21-20-13)8-16(17,18)19/h11H,2-10H2,1H3,(H,20,21)
• InChIKey: NOUDMJYOZMIIST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[3-(2,2,2-trifluoroethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidine
• IUPAC传统名: 1-(2-methoxyethyl)-3-[3-(2,2,2-trifluoroethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidine
• 别名: 5-{[1-(2-methoxyethyl)pyrrolidin-3-yl]carbonyl}-3-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.414577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6934628
• LogD (pH = 7.4): -1.1161823
• Log P: 0.5242313
• 摩尔折射率: 88.0225 cm^3
• 极化性: 32.349457 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.79
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5