2-(4-chlorophenoxy)-1-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 555055
• 分子式: C25H26ClN5O3
• 平均质量: 479.95864
• 单一同位素质量: 479.1724174
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C2)C(=O)COc1ccc(Cl)cc1)C(=O)N1CCCC1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)N1CCCC1
• InChI: InChI=1S/C25H26ClN5O3/c26-19-3-5-20(6-4-19)34-17-23(32)30-14-9-22-21(16-30)24(25(33)29-12-1-2-13-29)28-31(22)15-18-7-10-27-11-8-18/h3-8,10-11H,1-2,9,12-17H2
• InChIKey: AIWZYDHCZMEONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenoxy)-1-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(4-chlorophenoxy)-1-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-[(4-chlorophenoxy)acetyl]-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 16.53834
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8453228
• LogD (pH = 7.4): 2.0151572
• Log P: 2.0179744
• 摩尔折射率: 140.3362 cm^3
• 极化性: 48.927547 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -4.5
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6