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

• ChemBase编号: 337810
• 分子式: C26H25F3N4O3
• 平均质量: 498.4969096
• 单一同位素质量: 498.18787534
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(C(F)(F)F)cc1)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F)C(=O)NC1CC1
• InChI: InChI=1S/C26H25F3N4O3/c1-36-20-4-2-3-16(13-20)14-33-22-11-12-32(15-21(22)23(31-33)24(34)30-19-9-10-19)25(35)17-5-7-18(8-6-17)26(27,28)29/h2-8,13,19H,9-12,14-15H2,1H3,(H,30,34)
• InChIKey: XDRRMPUCONMGGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.09732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5251405
• LogD (pH = 7.4): 3.525141
• Log P: 3.5251412
• 摩尔折射率: 139.6071 cm^3
• 极化性: 46.970158 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -7.56
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5