3-cyclopropyl-5-[(5-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 741188
• 分子式: C15H19N3S
• 平均质量: 273.39646
• 单一同位素质量: 273.12996862
• SMILES: c12c(n[nH]c1CCN(C2)Cc1sc(cc1)C)C1CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C15H19N3S/c1-10-2-5-12(19-10)8-18-7-6-14-13(9-18)15(17-16-14)11-3-4-11/h2,5,11H,3-4,6-9H2,1H3,(H,16,17)
• InChIKey: SEROCWLRMQRQMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696164
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6708251
• LogD (pH = 7.4): 2.435871
• Log P: 3.1443965
• 摩尔折射率: 80.1351 cm^3
• 极化性: 29.934616 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.57
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3