3-(butan-2-yl)-5-(thiophen-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 458127
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cscc1)C(CC)C
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1cscc1)C
• InChI: InChI=1S/C15H21N3S/c1-3-11(2)15-13-9-18(6-4-14(13)16-17-15)8-12-5-7-19-10-12/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H,16,17)
• InChIKey: DELKSZMBVQEQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(butan-2-yl)-5-(thiophen-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(sec-butyl)-5-(thiophen-3-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-sec-butyl-5-(3-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.715209
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2470342
• LogD (pH = 7.4): 2.8991642
• Log P: 3.2743907
• 摩尔折射率: 81.6979 cm^3
• 极化性: 30.740828 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.39
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4