N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 491252
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c12c(nn(c1CCN(C2)CCN1CCOCC1)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CCN1CCOCC1)CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H33N5O3/c1-3-24-23(29)22-20-17-27(10-9-26-11-13-31-14-12-26)8-7-21(20)28(25-22)16-18-5-4-6-19(15-18)30-2/h4-6,15H,3,7-14,16-17H2,1-2H3,(H,24,29)
• InChIKey: LENCTLLKCVVYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[2-(morpholin-4-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-ethyl-1-(3-methoxybenzyl)-5-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.110239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8022131
• LogD (pH = 7.4): 0.86620796
• Log P: 1.2576114
• 摩尔折射率: 133.3227 cm^3
• 极化性: 46.318943 Å^3
• 极化表面积: 71.86 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: 1.75
• LOG S: -2.48
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6