5-benzoyl-N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 326180
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccccc1)CCc1scnc1C)NC1CC1
• InChI: InChI=1S/C23H25N5O2S/c1-15-20(31-14-24-15)10-12-28-19-9-11-27(23(30)16-5-3-2-4-6-16)13-18(19)21(26-28)22(29)25-17-7-8-17/h2-6,14,17H,7-13H2,1H3,(H,25,29)
• InChIKey: PHZCAGOANMKPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzoyl-N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-benzoyl-N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-benzoyl-N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.105387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0148907
• LogD (pH = 7.4): 2.0162106
• Log P: 2.0162275
• 摩尔折射率: 131.6196 cm^3
• 极化性: 44.68116 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -6.3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6