N-cyclopropyl-5-[2-(4-fluorophenyl)acetyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 347519
• 分子式: C26H27FN4O3
• 平均质量: 462.5159832
• 单一同位素质量: 462.20671896
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1ccc(F)cc1)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)Cc1ccc(cc1)F)C(=O)NC1CC1
• InChI: InChI=1S/C26H27FN4O3/c1-34-21-4-2-3-18(13-21)15-31-23-11-12-30(24(32)14-17-5-7-19(27)8-6-17)16-22(23)25(29-31)26(33)28-20-9-10-20/h2-8,13,20H,9-12,14-16H2,1H3,(H,28,33)
• InChIKey: QVCDOBMZCDKSOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.77016
• Log P: 2.77016
• 摩尔折射率: 137.9012 cm^3
• 极化性: 47.60918 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.097403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7701592

Provided by Chembridge

• Log P: 3.73
• LOG S: -6.51
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1