5-{[3-(benzyloxy)phenyl]methyl}-1-(cyclopropylmethyl)-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 761808
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OCc2ccccc2)ccc1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)OCc1ccccc1)CC1CC1
• InChI: InChI=1S/C27H32N4O2/c1-2-28-27(32)26-24-18-30(14-13-25(24)31(29-26)17-20-11-12-20)16-22-9-6-10-23(15-22)33-19-21-7-4-3-5-8-21/h3-10,15,20H,2,11-14,16-19H2,1H3,(H,28,32)
• InChIKey: ABNXNQFRSFTEQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(benzyloxy)phenyl]methyl}-1-(cyclopropylmethyl)-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{[3-(benzyloxy)phenyl]methyl}-1-(cyclopropylmethyl)-N-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[3-(benzyloxy)benzyl]-1-(cyclopropylmethyl)-N-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.118092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5438926
• LogD (pH = 7.4): 3.841941
• Log P: 3.9625177
• 摩尔折射率: 142.7837 cm^3
• 极化性: 50.000584 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 4.39
• LOG S: -6.4
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8