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

• ChemBase编号: 416777
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1ncccc1)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)CCc1ccccn1)C(=O)NC1CCCC1
• InChI: InChI=1S/C28H33N5O3/c1-36-23-12-9-20(10-13-23)18-33-25-15-17-32(26(34)14-11-21-6-4-5-16-29-21)19-24(25)27(31-33)28(35)30-22-7-2-3-8-22/h4-6,9-10,12-13,16,22H,2-3,7-8,11,14-15,17-19H2,1H3,(H,30,35)
• InChIKey: DUKWCJHCZSGMOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.097432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5712476
• LogD (pH = 7.4): 2.6167922
• Log P: 2.6174076
• 摩尔折射率: 148.9071 cm^3
• 极化性: 52.55276 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -6.77
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7