5-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 663760
• 分子式: C14H19N5OS2
• 平均质量: 337.46356
• 单一同位素质量: 337.10310225
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C14H19N5OS2/c1-19-4-3-11-10(6-19)13(18-17-11)14(20)15-5-9-7-22-12(16-9)8-21-2/h7H,3-6,8H2,1-2H3,(H,15,20)(H,17,18)
• InChIKey: VDNURVXXGGLOAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.001264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0361472
• LogD (pH = 7.4): 0.41298723
• Log P: 0.51903903
• 摩尔折射率: 91.4084 cm^3
• 极化性: 34.063206 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.88
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5