N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 484870
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c12c(nn(c1CCN(C(=O)c1ncsc1)C2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cscn1)CCC(C)C
• InChI: InChI=1S/C19H27N5O3S/c1-13(2)4-8-24-16-5-7-23(19(26)15-11-28-12-21-15)10-14(16)17(22-24)18(25)20-6-9-27-3/h11-13H,4-10H2,1-3H3,(H,20,25)
• InChIKey: LLHHHIYSFIRBRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(1,3-thiazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(1,3-thiazol-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.966829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2235109
• LogD (pH = 7.4): 1.2235118
• Log P: 1.2235119
• 摩尔折射率: 119.6485 cm^3
• 极化性: 40.43067 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.91
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6