2-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,3-thiazole

• ChemBase编号: 844368
• 分子式: C13H16N4S
• 平均质量: 260.35794
• 单一同位素质量: 260.10956753
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nccs1)C1CC1
• Canonical SMILES: c1csc(n1)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C13H16N4S/c1-2-9(1)13-10-7-17(5-3-11(10)15-16-13)8-12-14-4-6-18-12/h4,6,9H,1-3,5,7-8H2,(H,15,16)
• InChIKey: KZSOUDLCSVCUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,3-thiazole
• IUPAC传统名: 2-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,3-thiazole
• 别名: 3-cyclopropyl-5-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.69615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5456468
• LogD (pH = 7.4): 1.2915108
• Log P: 1.3176135
• 摩尔折射率: 72.7243 cm^3
• 极化性: 27.31084 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.12
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3