N-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 636020
• 分子式: C18H23ClN4OS
• 平均质量: 378.91942
• 单一同位素质量: 378.12811006
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCCSCc1c(Cl)cccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCCCSCc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4OS/c1-23-9-7-16-14(11-23)17(22-21-16)18(24)20-8-4-10-25-12-13-5-2-3-6-15(13)19/h2-3,5-6H,4,7-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: HVCFCZCAWWOSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-{3-[(2-chlorobenzyl)thio]propyl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.032606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.99538296
• LogD (pH = 7.4): 2.4450316
• Log P: 2.553028
• 摩尔折射率: 106.4926 cm^3
• 极化性: 39.956085 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.39
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7