5-cyclopentyl-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 769630
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: c12c(nn(c1CCN(C2)C1CCCC1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C1CCCC1)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C26H31N5O/c32-26(28-18-21-10-6-7-15-27-21)25-23-19-30(22-11-4-5-12-22)16-14-24(23)31(29-25)17-13-20-8-2-1-3-9-20/h1-3,6-10,15,22H,4-5,11-14,16-19H2,(H,28,32)
• InChIKey: NJRHPKOVHCODKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-cyclopentyl-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-cyclopentyl-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.954998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9631551
• LogD (pH = 7.4): 2.7492707
• Log P: 3.4899662
• 摩尔折射率: 138.119 cm^3
• 极化性: 48.354008 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.48
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7