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

• ChemBase编号: 759128
• 分子式: C25H26F2N4O2
• 平均质量: 452.4963464
• 单一同位素质量: 452.20238253
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1c(F)cccc1F)C(=O)NC1CC1
• InChI: InChI=1S/C25H26F2N4O2/c1-33-18-5-2-4-16(12-18)13-31-23-10-11-30(14-19-21(26)6-3-7-22(19)27)15-20(23)24(29-31)25(32)28-17-8-9-17/h2-7,12,17H,8-11,13-15H2,1H3,(H,28,32)
• InChIKey: QVWBXLTVMOYFAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.213328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1577845
• LogD (pH = 7.4): 3.5673277
• Log P: 3.5761008
• 摩尔折射率: 133.7371 cm^3
• 极化性: 45.679684 Å^3
• 极化表面积: 59.39 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: 3.53
• LOG S: -5.78
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6