N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-{[4-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 337906
• 分子式: C25H34F3N5O2
• 平均质量: 493.5649696
• 单一同位素质量: 493.26646001
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(C(F)(F)F)cc1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1ccc(cc1)C(F)(F)F)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C25H34F3N5O2/c1-3-32-11-4-5-20(32)15-29-24(34)23-21-17-31(12-10-22(21)33(30-23)13-14-35-2)16-18-6-8-19(9-7-18)25(26,27)28/h6-9,20H,3-5,10-17H2,1-2H3,(H,29,34)
• InChIKey: CCWJRTMJDXHTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-{[4-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-{[4-(trifluoromethyl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(2-methoxyethyl)-5-[4-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.089665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3155838
• LogD (pH = 7.4): 1.7538191
• Log P: 2.9302206
• 摩尔折射率: 142.0134 cm^3
• 极化性: 48.51224 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.88
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7