N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 548666
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncccc1)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1ccccn1)C(=O)NC1CCCC1
• InChI: InChI=1S/C26H29N5O3/c1-34-20-11-9-18(10-12-20)16-31-23-13-15-30(26(33)22-8-4-5-14-27-22)17-21(23)24(29-31)25(32)28-19-6-2-3-7-19/h4-5,8-12,14,19H,2-3,6-7,13,15-17H2,1H3,(H,28,32)
• InChIKey: DUJCUGIVEILHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(pyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-(4-methoxybenzyl)-5-(2-pyridinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0973425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.704592
• LogD (pH = 7.4): 2.7046077
• Log P: 2.704608
• 摩尔折射率: 140.3065 cm^3
• 极化性: 48.667984 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 2.31
• LOG S: -6.57
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5