N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 377114
• 分子式: C26H30F3N5O
• 平均质量: 485.5445096
• 单一同位素质量: 485.24024527
• SMILES: c12c(nn(c1CCN(C2)C(CC(F)(F)F)C)Cc1ccncc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: CC(N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)NCCCc1ccccc1)CC(F)(F)F
• InChI: InChI=1S/C26H30F3N5O/c1-19(16-26(27,28)29)33-15-11-23-22(18-33)24(32-34(23)17-21-9-13-30-14-10-21)25(35)31-12-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-10,13-14,19H,5,8,11-12,15-18H2,1H3,(H,31,35)
• InChIKey: HWKMTVCECIZZEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-5-(4,4,4-trifluorobutan-2-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(3-phenylpropyl)-1-(4-pyridinylmethyl)-5-(3,3,3-trifluoro-1-methylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.106221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.177029
• LogD (pH = 7.4): 3.5803313
• Log P: 3.685011
• 摩尔折射率: 141.1497 cm^3
• 极化性: 48.31706 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -6.73
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9