1-[5-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine

• ChemBase编号: 674803
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C1Cc2c(C1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C1Cc2c(C1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N4O/c1-2-26-20-9-12-25(18-13-16-7-3-4-8-17(16)14-18)15-19(20)21(23-26)22(27)24-10-5-6-11-24/h3-4,7-8,18H,2,5-6,9-15H2,1H3
• InChIKey: YHWBXCFGEGOZBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• IUPAC传统名: 1-[5-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• 别名: 5-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.03675982
• LogD (pH = 7.4): 1.7370043
• Log P: 2.6329288
• 摩尔折射率: 119.9384 cm^3
• 极化性: 40.6907 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -4.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2