1-(cyclopropylmethyl)-5-(3-fluoro-4-methoxybenzoyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 385456
• 分子式: C25H26FN5O3
• 平均质量: 463.5040432
• 单一同位素质量: 463.20196794
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(c(cc1)OC)F)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H26FN5O3/c1-34-22-8-7-17(12-20(22)26)25(33)30-11-9-21-19(15-30)23(29-31(21)14-16-5-6-16)24(32)28-13-18-4-2-3-10-27-18/h2-4,7-8,10,12,16H,5-6,9,11,13-15H2,1H3,(H,28,32)
• InChIKey: QUAZJUXEWDLLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(3-fluoro-4-methoxybenzoyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(3-fluoro-4-methoxybenzoyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(3-fluoro-4-methoxybenzoyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9508374
• LogD (pH = 7.4): 1.9685754
• Log P: 1.9688067
• 摩尔折射率: 135.9015 cm^3
• 极化性: 46.530945 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -6.41
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6