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

• ChemBase编号: 651328
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c12c(nn(c1CCN(C(=O)c1c(occ1)C)C2)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccoc1C)Cc1ccccn1
• InChI: InChI=1S/C27H27N5O4/c1-18-22(11-14-36-18)27(34)31-13-10-24-23(17-31)25(30-32(24)16-20-5-3-4-12-28-20)26(33)29-15-19-6-8-21(35-2)9-7-19/h3-9,11-12,14H,10,13,15-17H2,1-2H3,(H,29,33)
• InChIKey: ZZQIMOLCHLGBCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0558932
• LogD (pH = 7.4): 2.109082
• Log P: 2.1098075
• 摩尔折射率: 146.0188 cm^3
• 极化性: 50.269653 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.978512

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.08
• LOG S: -6.36
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6