1-{1-ethyl-5-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine

• ChemBase编号: 420245
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1ccc(cc1)OC)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)c(nn2CC)C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-3-25-19-10-13-23(14-16-6-8-17(27-2)9-7-16)15-18(19)20(22-25)21(26)24-11-4-5-12-24/h6-9H,3-5,10-15H2,1-2H3
• InChIKey: LVGJMFZXQGOKKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-5-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• IUPAC传统名: 1-{1-ethyl-5-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• 别名: 1-ethyl-5-(4-methoxybenzyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.70312595
• LogD (pH = 7.4): 1.974941
• Log P: 2.0869408
• 摩尔折射率: 118.6668 cm^3
• 极化性: 40.408455 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.24
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3