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

• ChemBase编号: 464683
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1nccc1C)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)CCn1nccc1C)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H34N6O3/c1-19-11-14-28-32(19)16-13-25(34)31-15-12-24-23(18-31)26(27(35)29-21-5-3-4-6-21)30-33(24)17-20-7-9-22(36-2)10-8-20/h7-11,14,21H,3-6,12-13,15-18H2,1-2H3,(H,29,35)
• InChIKey: ZZNQHZHPFQJXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-[3-(5-methyl-1H-pyrazol-1-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-(5-methylpyrazol-1-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-(4-methoxybenzyl)-5-[3-(5-methyl-1H-pyrazol-1-yl)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): 2.2208793
• LogD (pH = 7.4): 2.2212596
• Log P: 2.2212646
• 摩尔折射率: 160.4163 cm^3
• 极化性: 52.037464 Å^3
• 极化表面积: 94.28 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: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -6.8
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7