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

• ChemBase编号: 332886
• 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)CCc1cnccc1)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)CCc1cccnc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C28H33N5O3/c1-36-23-11-8-21(9-12-23)18-33-25-14-16-32(26(34)13-10-20-5-4-15-29-17-20)19-24(25)27(31-33)28(35)30-22-6-2-3-7-22/h4-5,8-9,11-12,15,17,22H,2-3,6-7,10,13-14,16,18-19H2,1H3,(H,30,35)
• InChIKey: FPWPKRQEVCHHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-[3-(pyridin-3-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-3-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-(4-methoxybenzyl)-5-[3-(3-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): 2.6515794
• LogD (pH = 7.4): 2.7421694
• Log P: 2.7434916
• 摩尔折射率: 149.3309 cm^3
• 极化性: 52.552284 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: -6.51
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7