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

• ChemBase编号: 319320
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C20H28N4O3/c1-23-18-8-10-24(13-15-6-4-7-16(12-15)27-3)14-17(18)19(22-23)20(25)21-9-5-11-26-2/h4,6-7,12H,5,8-11,13-14H2,1-3H3,(H,21,25)
• InChIKey: XJVUHQLWWQJFCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.119756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34858954
• LogD (pH = 7.4): 0.9815575
• Log P: 1.1136435
• 摩尔折射率: 117.3894 cm^3
• 极化性: 39.997444 Å^3
• 极化表面积: 68.62 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: 1.49
• LOG S: -3.5
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6