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

• ChemBase编号: 441336
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)CCOC)C(=O)NCc1cnccc1
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1cccc(c1)OC)C(=O)NCc1cccnc1
• InChI: InChI=1S/C24H29N5O3/c1-31-12-11-29-22-8-10-28(16-18-5-3-7-20(13-18)32-2)17-21(22)23(27-29)24(30)26-15-19-6-4-9-25-14-19/h3-7,9,13-14H,8,10-12,15-17H2,1-2H3,(H,26,30)
• InChIKey: SFOASIUKTBMWPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.016079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06556745
• LogD (pH = 7.4): 1.4379349
• Log P: 1.5604845
• 摩尔折射率: 134.9797 cm^3
• 极化性: 46.844025 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.01
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7