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

• ChemBase编号: 751631
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c(nn(c1CCN(C2)C(C)C)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(C)C)CC
• InChI: InChI=1S/C20H28N4O2/c1-5-24-18-10-11-23(14(2)3)13-17(18)19(22-24)20(25)21-12-15-6-8-16(26-4)9-7-15/h6-9,14H,5,10-13H2,1-4H3,(H,21,25)
• InChIKey: DRILMQRKPZKLLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.04

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.106969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1631664
• LogD (pH = 7.4): 1.8306162
• Log P: 2.2308502
• 摩尔折射率: 115.3965 cm^3
• 极化性: 39.294758 Å^3
• 极化表面积: 59.39 Å^2