1-(cyclopropylmethyl)-5-[(2,6-difluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 727578
• 分子式: C22H23F2N5OS
• 平均质量: 443.5127264
• 单一同位素质量: 443.15913782
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C22H23F2N5OS/c23-17-2-1-3-18(24)15(17)12-28-8-6-19-16(13-28)21(27-29(19)11-14-4-5-14)22(30)26-10-20-25-7-9-31-20/h1-3,7,9,14H,4-6,8,10-13H2,(H,26,30)
• InChIKey: GEXPQIOPKKAXLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(2,6-difluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[(2,6-difluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(2,6-difluorobenzyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.815334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.363588
• LogD (pH = 7.4): 2.7720122
• Log P: 2.780744
• 摩尔折射率: 126.5401 cm^3
• 极化性: 42.8568 Å^3
• 极化表面积: 63.05 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: 3.0
• LOG S: -5.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7