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

• ChemBase编号: 413682
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(nc1)C)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1cnn(c1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H28N6O2/c1-4-23-22(29)21-19-15-27(13-17-11-24-26(2)12-17)9-8-20(19)28(25-21)14-16-6-5-7-18(10-16)30-3/h5-7,10-12H,4,8-9,13-15H2,1-3H3,(H,23,29)
• InChIKey: DNEKHYRQXLCSAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.110144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5547208
• LogD (pH = 7.4): 1.5564364
• Log P: 1.6098005
• 摩尔折射率: 139.7451 cm^3
• 极化性: 43.781822 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.5
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5