N-benzyl-5-[(3,4-difluorophenyl)methyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 380239
• 分子式: C24H24F2N4O
• 平均质量: 422.4703664
• 单一同位素质量: 422.19181785
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(c(cc1)F)F)CC=C)C(=O)NCc1ccccc1
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)Cc1ccc(c(c1)F)F)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H24F2N4O/c1-2-11-30-22-10-12-29(15-18-8-9-20(25)21(26)13-18)16-19(22)23(28-30)24(31)27-14-17-6-4-3-5-7-17/h2-9,13H,1,10-12,14-16H2,(H,27,31)
• InChIKey: DJSLAJHLXADMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(3,4-difluorophenyl)methyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-[(3,4-difluorophenyl)methyl]-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-allyl-N-benzyl-5-(3,4-difluorobenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.078032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.329016
• LogD (pH = 7.4): 3.979756
• Log P: 3.9994574
• 摩尔折射率: 129.2254 cm^3
• 极化性: 43.688465 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7