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

• ChemBase编号: 430628
• 分子式: C29H35N5O2
• 平均质量: 485.6205
• 单一同位素质量: 485.27907539
• SMILES: c12c(nn(c1CCN(C2)C(CCc1c[nH]c2c1cccc2)C)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(CCc1c[nH]c2c1cccc2)C)CC
• InChI: InChI=1S/C29H35N5O2/c1-4-34-27-15-16-33(20(2)9-12-22-18-30-26-8-6-5-7-24(22)26)19-25(27)28(32-34)29(35)31-17-21-10-13-23(36-3)14-11-21/h5-8,10-11,13-14,18,20,30H,4,9,12,15-17,19H2,1-3H3,(H,31,35)
• InChIKey: USFHJWBBMJRYMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.106693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7062286
• LogD (pH = 7.4): 3.4775739
• Log P: 4.430507
• 摩尔折射率: 155.703 cm^3
• 极化性: 55.873978 Å^3
• 极化表面积: 75.18 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: 5
• 质子供体: 2
• Log P: 4.62
• LOG S: -6.57
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 7